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ENAMINE-ZINC04468905

 MMsINC code: MMs01539489
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(CC(=O)N2CCCCC2CC)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C21H27N3O3/c1-2-16-10-5-6-13-23(16)18(25)14-24-19(26)21(22-20(24)27)12-7-9-15-8-3-4-11-17(15)21/h3-4,8,11,16H,2,5-7,9-10,12-14H2,1H3,(H,22,27)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.05296  SlogP: 2.87257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469289  Sterimol/B1: 2.47498  Sterimol/B2: 3.26051  Sterimol/B3: 4.6089
  Sterimol/B4: 8.06731  Sterimol/L: 16.7132 
 
 Surface and Volume Properties
  Accessible surface: 614.134  Positive charged surface: 423.024  Negative charged surface: 191.109  Volume: 357.125
  Hydrophobic surface: 495.429  Hydrophilic surface: 118.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.