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ANALYTICONDISCOVERY-ZINC08297667

 MMsINC code: MMs00039916
Type: Neutral
Formula: C23H34N6O2
SMILES:   O(CCNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CN(Cc1ccccc1)C)C
InChI:   InChI=1/C23H34N6O2/c1-27(13-18-6-4-3-5-7-18)14-20-15-29(26-25-20)16-21-12-19-8-10-28(21)17-22(19)23(30)24-9-11-31-2/h3-7,15,19,21-22H,8-14,16-17H2,1-2H3,(H,24,30)/t19-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -1.77459  SlogP: 2.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455315  Sterimol/B1: 2.51841  Sterimol/B2: 3.81071  Sterimol/B3: 5.1546
  Sterimol/B4: 6.24735  Sterimol/L: 23.5208 
 
 Surface and Volume Properties
  Accessible surface: 764.741  Positive charged surface: 592.957  Negative charged surface: 171.784  Volume: 427.125
  Hydrophobic surface: 668.077  Hydrophilic surface: 96.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00039917
ANALYTICONDISCOVERY-ZINC08297667