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ENAMINE-ZINC04468894

MMsINC code: MMs01539485

Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(CC(=O)N2CC(CC(C2)C)C)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C21H27N3O3/c1-14-10-15(2)12-23(11-14)18(25)13-24-19(26)21(22-20(24)27)9-5-7-16-6-3-4-8-17(16)21/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3,(H,22,27)/t14-,15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.92752  SlogP: 2.58597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113948  Sterimol/B1: 2.7596  Sterimol/B2: 3.15219  Sterimol/B3: 5.70602
  Sterimol/B4: 7.10903  Sterimol/L: 15.1442 
 
 Surface and Volume Properties
  Accessible surface: 610.508  Positive charged surface: 418.987  Negative charged surface: 191.522  Volume: 359.125
  Hydrophobic surface: 470.031  Hydrophilic surface: 140.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.