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AURORAFEINCHEMIE-ZINC02103244

 MMsINC code: MMs00449984
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1N(c2c(cccc2)C12N1C(C3C2C(=O)N(Cc2ccccc2)C3=O)CCC1)CC
InChI:   InChI=1/C25H25N3O3/c1-2-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-14-28(19)25)22(29)27(23(21)30)15-16-9-4-3-5-10-16/h3-7,9-12,19-21H,2,8,13-15H2,1H3/t19-,20+,21-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=145.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.41329  SlogP: 3.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181945  Sterimol/B1: 2.92697  Sterimol/B2: 4.8143  Sterimol/B3: 5.57114
  Sterimol/B4: 6.11234  Sterimol/L: 14.739 
 
 Surface and Volume Properties
  Accessible surface: 574.853  Positive charged surface: 375.903  Negative charged surface: 198.951  Volume: 387.625
  Hydrophobic surface: 471.088  Hydrophilic surface: 103.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.