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ANALYTICONDISCOVERY-ZINC08296424

 MMsINC code: MMs00039404
Type: Neutral
Formula: C31H37N3O2
SMILES:   O1CCN(CC1)Cc1ccccc1C1=CC=C2N(CC3CC2CN(C3)CCCc2ccccc2)C1=O
InChI:   InChI=1/C31H37N3O2/c35-31-29(28-11-5-4-10-26(28)22-32-15-17-36-18-16-32)12-13-30-27-19-25(21-34(30)31)20-33(23-27)14-6-9-24-7-2-1-3-8-24/h1-5,7-8,10-13,25,27H,6,9,14-23H2/t25-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.656 g/mol  logS: -5.08486  SlogP: 4.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209765  Sterimol/B1: 2.41488  Sterimol/B2: 3.81005  Sterimol/B3: 4.59277
  Sterimol/B4: 12.1788  Sterimol/L: 14.2753 
 
 Surface and Volume Properties
  Accessible surface: 708.893  Positive charged surface: 519.208  Negative charged surface: 189.685  Volume: 493.625
  Hydrophobic surface: 666.683  Hydrophilic surface: 42.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00039405
ANALYTICONDISCOVERY-ZINC08296424