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COMGENEX-ZINC04560417

 MMsINC code: MMs01146104
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(C(=O)c1cc(ccc1)CN(Cc1n(ccc1)Cc1cc(ccc1)C)C(C(C)C)C)C
InChI:   InChI=1/C27H34N2O2/c1-20(2)22(4)29(18-24-11-7-12-25(16-24)27(30)31-5)19-26-13-8-14-28(26)17-23-10-6-9-21(3)15-23/h6-16,20,22H,17-19H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.19589  SlogP: 6.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235267  Sterimol/B1: 2.43761  Sterimol/B2: 3.3199  Sterimol/B3: 7.12108
  Sterimol/B4: 9.61074  Sterimol/L: 16.9475 
 
 Surface and Volume Properties
  Accessible surface: 709.55  Positive charged surface: 456.01  Negative charged surface: 253.54  Volume: 446.125
  Hydrophobic surface: 590.567  Hydrophilic surface: 118.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01146105
COMGENEX-ZINC04560417