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AURORAFEINCHEMIE-ZINC04073780

 MMsINC code: MMs00466586
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)C1CCC(CC1)C
InChI:   InChI=1/C22H27N3O2/c1-14-7-9-15(10-8-14)24-13-19(26)25-12-11-17-16-5-3-4-6-18(16)23-20(17)22(25,2)21(24)27/h3-6,14-15,23H,7-13H2,1-2H3/t14-,15+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=427.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.5807  SlogP: 3.50017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176891  Sterimol/B1: 2.30006  Sterimol/B2: 3.41192  Sterimol/B3: 5.10183
  Sterimol/B4: 9.24616  Sterimol/L: 14.1367 
 
 Surface and Volume Properties
  Accessible surface: 560.042  Positive charged surface: 387.237  Negative charged surface: 167.218  Volume: 352.25
  Hydrophobic surface: 485.977  Hydrophilic surface: 74.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.