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PUBCHEM-ZINC05616041

 MMsINC code: MMs03325428
Type: Neutral
Formula: C30H21N3O3
SMILES:   O1CC1Cn1c2c(c3c(c4c5c([nH]c24)cccc5)C(=O)N(Cc2ccccc2)C3=O)c2
c1cccc2
InChI:   InChI=1/C30H21N3O3/c34-29-25-23-19-10-4-6-12-21(19)31-27(23)28-24(20-11-5-7-13-22(20)32(28)15-18-16-36-18)26(25)30(35)33(29)14-17-8-2-1-3-9-17/h1-13,18,31H,14-16H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.516 g/mol  logS: -8.16128  SlogP: 6.1568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599406  Sterimol/B1: 2.35243  Sterimol/B2: 5.50685  Sterimol/B3: 6.74689
  Sterimol/B4: 8.81283  Sterimol/L: 17.4743 
 
 Surface and Volume Properties
  Accessible surface: 720.318  Positive charged surface: 375.152  Negative charged surface: 321.217  Volume: 441.625
  Hydrophobic surface: 650.158  Hydrophilic surface: 70.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.