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IBS-ZINC01256212

 MMsINC code: MMs01764679
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc2C=C(CN(C(=O)c3ncccc3)C3CCCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C23H25N3O3/c1-29-19-10-11-20-16(14-19)13-17(22(27)25-20)15-26(18-7-3-2-4-8-18)23(28)21-9-5-6-12-24-21/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.47556  SlogP: 3.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921838  Sterimol/B1: 2.42114  Sterimol/B2: 4.27641  Sterimol/B3: 5.0382
  Sterimol/B4: 7.91185  Sterimol/L: 17.2337 
 
 Surface and Volume Properties
  Accessible surface: 623.831  Positive charged surface: 441.85  Negative charged surface: 181.981  Volume: 379
  Hydrophobic surface: 539.667  Hydrophilic surface: 84.164
 
 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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Ions/Tautomers related molecules: no related molecules available.