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AURORAFEINCHEMIE-ZINC06664374

 MMsINC code: MMs00477386
Type: Tautomer
Formula: C25H32N2O2
SMILES:   O=C1C2C(=NC=3C(C2c2ccc(N(C)C)cc2)C(=O)CC(C=3)(C)C)CC(C1)(C)C
InChI:   InChI=1/C25H32N2O2/c1-24(2)11-17-22(19(28)13-24)21(15-7-9-16(10-8-15)27(5)6)23-18(26-17)12-25(3,4)14-20(23)29/h7-11,21-23H,12-14H2,1-6H3/t21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -4.63188  SlogP: 4.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132124  Sterimol/B1: 2.4999  Sterimol/B2: 4.11191  Sterimol/B3: 4.79891
  Sterimol/B4: 9.40992  Sterimol/L: 15.0315 
 
 Surface and Volume Properties
  Accessible surface: 658.117  Positive charged surface: 482.1  Negative charged surface: 176.017  Volume: 402.5
  Hydrophobic surface: 529.623  Hydrophilic surface: 128.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00477384
AURORAFEINCHEMIE-ZINC06664374