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CHEMDIV-ZINC04669257

 MMsINC code: MMs00940792
Type: Neutral
Formula: C22H30N4O3
SMILES:   O1CCN(CC1)CCCN(Cc1cccnc1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H30N4O3/c1-2-29-21-8-6-20(7-9-21)24-22(27)26(18-19-5-3-10-23-17-19)12-4-11-25-13-15-28-16-14-25/h3,5-10,17H,2,4,11-16,18H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -2.60069  SlogP: 3.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062341  Sterimol/B1: 2.85352  Sterimol/B2: 3.7298  Sterimol/B3: 4.3195
  Sterimol/B4: 11.0349  Sterimol/L: 19.528 
 
 Surface and Volume Properties
  Accessible surface: 728.751  Positive charged surface: 557.516  Negative charged surface: 171.235  Volume: 401.125
  Hydrophobic surface: 637.506  Hydrophilic surface: 91.245
 
 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


MMs00940793
CHEMDIV-ZINC04669257