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CHEMDIV-ZINC06917896

 MMsINC code: MMs01062074
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCc2c1cccc2)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C23H25N3O/c1-3-18-19(4-2)25-22-14-16(12-13-21(22)24-18)23(27)26-20-11-7-9-15-8-5-6-10-17(15)20/h5-6,8,10,12-14,20H,3-4,7,9,11H2,1-2H3,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -4.52929  SlogP: 4.65741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421968  Sterimol/B1: 2.39452  Sterimol/B2: 3.33565  Sterimol/B3: 3.86553
  Sterimol/B4: 6.99971  Sterimol/L: 18.4202 
 
 Surface and Volume Properties
  Accessible surface: 645.723  Positive charged surface: 412.978  Negative charged surface: 232.745  Volume: 361.625
  Hydrophobic surface: 542.732  Hydrophilic surface: 102.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.