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PUBCHEM-ZINC02130928

 MMsINC code: MMs02874371
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)CC1c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H23N3O2/c1-2-26-15-20(18-8-4-6-10-22(18)26)19-13-23(28)27(24(19)29)12-11-16-14-25-21-9-5-3-7-17(16)21/h3-10,14-15,19,25H,2,11-13H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.40951  SlogP: 4.49407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703175  Sterimol/B1: 2.40715  Sterimol/B2: 3.8212  Sterimol/B3: 4.80737
  Sterimol/B4: 8.17994  Sterimol/L: 19.2881 
 
 Surface and Volume Properties
  Accessible surface: 667.696  Positive charged surface: 393.363  Negative charged surface: 264.038  Volume: 382.125
  Hydrophobic surface: 529.879  Hydrophilic surface: 137.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.