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ASINEX-ZINC02749821

 MMsINC code: MMs00277446
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H29N3O2/c1-3-30-25-10-5-4-9-23(25)24-17-20(11-12-26(24)30)19-28-13-15-29(16-14-28)27(31)21-7-6-8-22(18-21)32-2/h4-12,17-18H,3,13-16,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.64783  SlogP: 5.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125739  Sterimol/B1: 2.22891  Sterimol/B2: 5.75585  Sterimol/B3: 6.94865
  Sterimol/B4: 7.49847  Sterimol/L: 16.6951 
 
 Surface and Volume Properties
  Accessible surface: 738.422  Positive charged surface: 498.525  Negative charged surface: 229.104  Volume: 430
  Hydrophobic surface: 664.354  Hydrophilic surface: 74.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00277447
ASINEX-ZINC02749821