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ENAMINE-ZINC02642623

 MMsINC code: MMs01269818
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1N(CC(=O)NCCc2ccccc2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C19H25N3O3/c1-14-7-5-6-11-19(14)17(24)22(18(25)21-19)13-16(23)20-12-10-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,20,23)(H,21,25)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.70934  SlogP: 1.84597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505277  Sterimol/B1: 2.13741  Sterimol/B2: 3.33036  Sterimol/B3: 4.55514
  Sterimol/B4: 6.80699  Sterimol/L: 18.5575 
 
 Surface and Volume Properties
  Accessible surface: 612.109  Positive charged surface: 397.814  Negative charged surface: 214.295  Volume: 338.375
  Hydrophobic surface: 473.973  Hydrophilic surface: 138.136
 
 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.