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CHEMSTAR-ZINC04122846

 MMsINC code: MMs01107473
Type: Neutral
Formula: C32H31N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)
C
InChI:   InChI=1/C32H31N3O2/c1-24-12-14-27(15-13-24)32(37)35-22-20-34(21-23-35)29-18-16-28(17-19-29)33-31(36)30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-19,30H,20-23H2,1H3,(H,33,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.619 g/mol  logS: -7.44345  SlogP: 5.72802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424327  Sterimol/B1: 2.90365  Sterimol/B2: 3.52315  Sterimol/B3: 5.65084
  Sterimol/B4: 8.0388  Sterimol/L: 21.896 
 
 Surface and Volume Properties
  Accessible surface: 832.552  Positive charged surface: 509.789  Negative charged surface: 322.763  Volume: 490.5
  Hydrophobic surface: 762.074  Hydrophilic surface: 70.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.