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ENAMINE-ZINC04468891

 MMsINC code: MMs01539484
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9572 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: 0.117104  Sterimol/B1: 2.36847  Sterimol/B2: 3.08656  Sterimol/B3: 6.85808
  Sterimol/B4: 6.9094  Sterimol/L: 15.0181 
 
 Surface and Volume Properties
  Accessible surface: 602.104  Positive charged surface: 413.984  Negative charged surface: 188.121  Volume: 358.25
  Hydrophobic surface: 463.492  Hydrophilic surface: 138.612
 
 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.