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COMGENEX-ZINC04378918

 MMsINC code: MMs01134680
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)N(C)C)Cc1ccc(OC)cc1
InChI:   InChI=1/C22H29N5O3/c1-25(2)22(28)27-9-8-19-18(15-27)21(26-10-12-30-13-11-26)24-20(23-19)14-16-4-6-17(29-3)7-5-16/h4-7H,8-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -2.61518  SlogP: 2.21864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106426  Sterimol/B1: 4.08455  Sterimol/B2: 4.24798  Sterimol/B3: 4.49098
  Sterimol/B4: 8.2092  Sterimol/L: 18.4038 
 
 Surface and Volume Properties
  Accessible surface: 695.049  Positive charged surface: 579.233  Negative charged surface: 115.816  Volume: 396.5
  Hydrophobic surface: 615.128  Hydrophilic surface: 79.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.