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COMGENEX-ZINC06728063

 MMsINC code: MMs01196210
Type: Neutral
Formula: C23H29N3O2
SMILES:   O1CCN(CC1)CCN(C(=O)c1c2ncccc2ccc1)CC1CCC=CC1
InChI:   InChI=1/C23H29N3O2/c27-23(21-10-4-8-20-9-5-11-24-22(20)21)26(18-19-6-2-1-3-7-19)13-12-25-14-16-28-17-15-25/h1-2,4-5,8-11,19H,3,6-7,12-18H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.21298  SlogP: 3.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169771  Sterimol/B1: 2.4887  Sterimol/B2: 2.5602  Sterimol/B3: 7.43653
  Sterimol/B4: 8.71102  Sterimol/L: 16.3006 
 
 Surface and Volume Properties
  Accessible surface: 649.937  Positive charged surface: 486.476  Negative charged surface: 159.954  Volume: 384
  Hydrophobic surface: 574.789  Hydrophilic surface: 75.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01196211
COMGENEX-ZINC06728063