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AURORAFEINCHEMIE-ZINC06772629

 MMsINC code: MMs00481107
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C)c1ccccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)Cc1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-30-23-14-8-6-11-19(23)16-26-24(28)22(15-18-9-3-2-4-10-18)27-17-20-12-5-7-13-21(20)25(27)29/h2-14,22H,15-17H2,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.36764  SlogP: 4.11147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122602  Sterimol/B1: 2.37867  Sterimol/B2: 5.13286  Sterimol/B3: 6.17549
  Sterimol/B4: 7.04168  Sterimol/L: 17.9154 
 
 Surface and Volume Properties
  Accessible surface: 692.563  Positive charged surface: 433.243  Negative charged surface: 259.321  Volume: 399.25
  Hydrophobic surface: 627.811  Hydrophilic surface: 64.752
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.