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IBS-ZINC05343851

 MMsINC code: MMs01940844
Type: Tautomer
Formula: C24H27N3O3
SMILES:   O1CCN(CC1)CCCN\C=C/1\c2c(cccc2)C(=O)N(c2ccccc2C)C\1=O
InChI:   InChI=1/C24H27N3O3/c1-18-7-2-5-10-22(18)27-23(28)20-9-4-3-8-19(20)21(24(27)29)17-25-11-6-12-26-13-15-30-16-14-26/h2-5,7-10,17,25H,6,11-16H2,1H3/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.3593  SlogP: 2.83482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618725  Sterimol/B1: 2.36823  Sterimol/B2: 3.03214  Sterimol/B3: 6.0121
  Sterimol/B4: 7.66972  Sterimol/L: 20.5998 
 
 Surface and Volume Properties
  Accessible surface: 696.315  Positive charged surface: 474.524  Negative charged surface: 221.791  Volume: 400.25
  Hydrophobic surface: 622.765  Hydrophilic surface: 73.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01940843
IBS-ZINC05343851