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ENAMINE-ZINC03406019

 MMsINC code: MMs01422808
Type: Neutral
Formula: C20H25N3O3
SMILES:   O=C1N(CC(=O)Nc2cc3CCCc3cc2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C20H25N3O3/c1-13-5-2-3-10-20(13)18(25)23(19(26)22-20)12-17(24)21-16-9-8-14-6-4-7-15(14)11-16/h8-9,11,13H,2-7,10,12H2,1H3,(H,21,24)(H,22,26)/t13-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -5.06485  SlogP: 2.61444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459291  Sterimol/B1: 2.15402  Sterimol/B2: 3.35977  Sterimol/B3: 4.64322
  Sterimol/B4: 6.83949  Sterimol/L: 18.2103 
 
 Surface and Volume Properties
  Accessible surface: 606.784  Positive charged surface: 411.342  Negative charged surface: 195.442  Volume: 343.375
  Hydrophobic surface: 475.811  Hydrophilic surface: 130.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.