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ANALYTICONDISCOVERY-ZINC08254027

 MMsINC code: MMs00038630
Type: Neutral
Formula: C31H41N7O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CN(Cc1c
cccc1)C
InChI:   InChI=1/C31H41N7O2/c1-34(19-24-8-4-3-5-9-24)20-26-21-38(33-32-26)22-27-18-25-12-13-37(27)23-28(25)31(39)36-16-14-35(15-17-36)29-10-6-7-11-30(29)40-2/h3-11,21,25,27-28H,12-20,22-23H2,1-2H3/t25-,27-,28+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.716 g/mol  logS: -3.44693  SlogP: 3.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434524  Sterimol/B1: 2.72435  Sterimol/B2: 4.83713  Sterimol/B3: 6.25901
  Sterimol/B4: 7.18682  Sterimol/L: 24.8748 
 
 Surface and Volume Properties
  Accessible surface: 890.886  Positive charged surface: 659.25  Negative charged surface: 231.636  Volume: 537.5
  Hydrophobic surface: 794.572  Hydrophilic surface: 96.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00038631
ANALYTICONDISCOVERY-ZINC08254027