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ENAMINE-ZINC02644208

 MMsINC code: MMs01270921
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)NCCCc2ccccc2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C20H27N3O3/c1-15-9-11-20(12-10-15)18(25)23(19(26)22-20)14-17(24)21-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14H2,1H3,(H,21,24)(H,22,26)/t15-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.22456  SlogP: 2.23607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365609  Sterimol/B1: 3.01824  Sterimol/B2: 3.19412  Sterimol/B3: 4.3812
  Sterimol/B4: 4.9086  Sterimol/L: 21.9484 
 
 Surface and Volume Properties
  Accessible surface: 652.672  Positive charged surface: 436.94  Negative charged surface: 215.732  Volume: 355.5
  Hydrophobic surface: 501.196  Hydrophilic surface: 151.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.