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IBS-ZINC02387742

 MMsINC code: MMs01848649
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C\1N(CCc2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CCC)cccc2
InChI:   InChI=1/C24H23N3O3/c1-2-13-26-16-18(19-10-6-7-11-21(19)26)15-20-22(28)25-24(30)27(23(20)29)14-12-17-8-4-3-5-9-17/h3-11,15-16H,2,12-14H2,1H3,(H,25,28,30)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.24737  SlogP: 4.02217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164911  Sterimol/B1: 2.13346  Sterimol/B2: 2.16719  Sterimol/B3: 7.41095
  Sterimol/B4: 10.3019  Sterimol/L: 16.0481 
 
 Surface and Volume Properties
  Accessible surface: 685.113  Positive charged surface: 412.365  Negative charged surface: 268.21  Volume: 388.375
  Hydrophobic surface: 538.121  Hydrophilic surface: 146.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.