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AURORAFEINCHEMIE-ZINC04083642

 MMsINC code: MMs00467526
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)CC)C
InChI:   InChI=1/C24H25N3O2/c1-4-15-9-11-16(12-10-15)18-13-27-20(28)14-26(3)23(29)24(27,2)22-21(18)17-7-5-6-8-19(17)25-22/h5-12,18,25H,4,13-14H2,1-3H3/t18-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.22594  SlogP: 3.70307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242973  Sterimol/B1: 3.9318  Sterimol/B2: 5.02187  Sterimol/B3: 5.76923
  Sterimol/B4: 7.62404  Sterimol/L: 13.9401 
 
 Surface and Volume Properties
  Accessible surface: 624.332  Positive charged surface: 412.394  Negative charged surface: 207.82  Volume: 380.5
  Hydrophobic surface: 523.477  Hydrophilic surface: 100.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.