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IBS-ZINC02109866

 MMsINC code: MMs01787280
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cc(cc2C)C)C12N1C(C3C2C(=O)N(Cc2ccccc2)C3=O)CCC1
InChI:   InChI=1/C25H25N3O3/c1-14-11-15(2)21-17(12-14)25(24(31)26-21)20-19(18-9-6-10-28(18)25)22(29)27(23(20)30)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,18-20H,6,9-10,13H2,1-2H3,(H,26,31)/t18-,19+,20-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.82646  SlogP: 3.30814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121548  Sterimol/B1: 2.67511  Sterimol/B2: 4.02114  Sterimol/B3: 4.49924
  Sterimol/B4: 7.06513  Sterimol/L: 15.3753 
 
 Surface and Volume Properties
  Accessible surface: 601.004  Positive charged surface: 394.336  Negative charged surface: 206.668  Volume: 386.125
  Hydrophobic surface: 504.328  Hydrophilic surface: 96.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.