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OTAVA-ZINC05031011

 MMsINC code: MMs02587961
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1C(c2ccccc2)=C(NC(=O)CCC)N(N=C1C)c1ccc(cc1)CC
InChI:   InChI=1/C23H25N3O2/c1-4-9-20(27)24-23-21(18-10-7-6-8-11-18)22(28)16(3)25-26(23)19-14-12-17(5-2)13-15-19/h6-8,10-15H,4-5,9H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -6.39182  SlogP: 4.29907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119763  Sterimol/B1: 2.09397  Sterimol/B2: 2.68867  Sterimol/B3: 5.37454
  Sterimol/B4: 12.1994  Sterimol/L: 16.8392 
 
 Surface and Volume Properties
  Accessible surface: 668.441  Positive charged surface: 429.166  Negative charged surface: 239.275  Volume: 379
  Hydrophobic surface: 558.345  Hydrophilic surface: 110.096
 
 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.