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CHEMDIV-ZINC04789912

 MMsINC code: MMs00955683
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1N(Cc2ccc(cc2)CC)C(c2c1cccc2)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O2/c1-2-17-9-11-18(12-10-17)16-27-22(20-7-3-4-8-21(20)24(27)29)23(28)26-15-19-6-5-13-25-14-19/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.98679  SlogP: 4.28577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847749  Sterimol/B1: 3.25147  Sterimol/B2: 3.56103  Sterimol/B3: 4.7484
  Sterimol/B4: 9.18962  Sterimol/L: 18.4827 
 
 Surface and Volume Properties
  Accessible surface: 679.573  Positive charged surface: 431.786  Negative charged surface: 247.787  Volume: 383.75
  Hydrophobic surface: 570.276  Hydrophilic surface: 109.297
 
 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.