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AURORAFEINCHEMIE-ZINC06664377

 MMsINC code: MMs00477391
Type: Tautomer
Formula: C25H32N2O2
SMILES:   O=C1C2C(=NC3=C(C2c2ccc(N(C)C)cc2)C(=O)CC(C3)(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/h7-10,21-22H,11-14H2,1-6H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.08676  SlogP: 4.9393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237902  Sterimol/B1: 2.54097  Sterimol/B2: 3.55723  Sterimol/B3: 5.96585
  Sterimol/B4: 9.73486  Sterimol/L: 14.453 
 
 Surface and Volume Properties
  Accessible surface: 625.901  Positive charged surface: 487.541  Negative charged surface: 138.36  Volume: 397.875
  Hydrophobic surface: 524.877  Hydrophilic surface: 101.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00477390
AURORAFEINCHEMIE-ZINC06664377