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IBS-ZINC02112096

 MMsINC code: MMs01787802
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.916 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: 0.102238  Sterimol/B1: 3.21102  Sterimol/B2: 3.94216  Sterimol/B3: 4.86763
  Sterimol/B4: 6.85147  Sterimol/L: 17.1894 
 
 Surface and Volume Properties
  Accessible surface: 604.909  Positive charged surface: 413.28  Negative charged surface: 185.757  Volume: 359.75
  Hydrophobic surface: 499.238  Hydrophilic surface: 105.671
 
 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.