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CHEMBRIDGE-ZINC04828201

 MMsINC code: MMs00794356
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1c(nnc1-c1ccc(NC(=O)CCC2CCCCC2)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-17-7-10-19(11-8-17)23-26-27-24(29-23)20-12-14-21(15-13-20)25-22(28)16-9-18-5-3-2-4-6-18/h7-8,10-15,18H,2-6,9,16H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=86.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -9.91199  SlogP: 6.01102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109282  Sterimol/B1: 2.84595  Sterimol/B2: 3.10002  Sterimol/B3: 3.7118
  Sterimol/B4: 4.77951  Sterimol/L: 25.0294 
 
 Surface and Volume Properties
  Accessible surface: 727.981  Positive charged surface: 468.809  Negative charged surface: 259.172  Volume: 391.625
  Hydrophobic surface: 619.075  Hydrophilic surface: 108.906
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.