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COMGENEX-ZINC04572343

 MMsINC code: MMs01147626
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C21H27N5O3/c1-3-29-17-6-4-16(5-7-17)24-21(27)26-9-8-19-18(14-26)20(23-15(2)22-19)25-10-12-28-13-11-25/h4-7H,3,8-14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.22978  SlogP: 2.87689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617664  Sterimol/B1: 3.10301  Sterimol/B2: 4.1546  Sterimol/B3: 4.7405
  Sterimol/B4: 7.09802  Sterimol/L: 18.9597 
 
 Surface and Volume Properties
  Accessible surface: 702.741  Positive charged surface: 534.231  Negative charged surface: 168.51  Volume: 381.375
  Hydrophobic surface: 586.732  Hydrophilic surface: 116.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.