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PHARMEK-ZINC01266710

 MMsINC code: MMs02619799
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1ncccc1)C1CCCCC1
InChI:   InChI=1/C23H25N3O3/c1-29-19-11-10-16-13-17(22(27)25-21(16)14-19)15-26(18-7-3-2-4-8-18)23(28)20-9-5-6-12-24-20/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.377 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: 0.0913125  Sterimol/B1: 2.57568  Sterimol/B2: 3.32016  Sterimol/B3: 4.94693
  Sterimol/B4: 8.64883  Sterimol/L: 17.2242 
 
 Surface and Volume Properties
  Accessible surface: 631.333  Positive charged surface: 447.525  Negative charged surface: 183.809  Volume: 379.25
  Hydrophobic surface: 545.396  Hydrophilic surface: 85.937
 
 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.