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COMGENEX-ZINC06723716

 MMsINC code: MMs01194465
Type: Neutral
Formula: C19H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1ccnc1CN(CC=C)C(=O)NCCC
InChI:   InChI=1/C19H26N4O2/c1-4-10-21-19(24)23(12-5-2)15-18-20-11-13-22(18)14-16-6-8-17(25-3)9-7-16/h5-9,11,13H,2,4,10,12,14-15H2,1,3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.43978  SlogP: 3.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821277  Sterimol/B1: 2.13049  Sterimol/B2: 3.74452  Sterimol/B3: 3.8819
  Sterimol/B4: 10.3495  Sterimol/L: 17.1165 
 
 Surface and Volume Properties
  Accessible surface: 648.217  Positive charged surface: 472.852  Negative charged surface: 175.365  Volume: 352.5
  Hydrophobic surface: 504.194  Hydrophilic surface: 144.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.