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ENAMINE-ZINC03462339

 MMsINC code: MMs01457869
Type: Neutral
Formula: C18H23N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC2)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C18H23N3O3/c1-2-18(13-8-4-3-5-9-13)16(23)21(17(24)20-18)12-15(22)19-14-10-6-7-11-14/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,19,22)(H,20,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.45986  SlogP: 2.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812491  Sterimol/B1: 2.57347  Sterimol/B2: 3.19759  Sterimol/B3: 4.96688
  Sterimol/B4: 6.64882  Sterimol/L: 17.5682 
 
 Surface and Volume Properties
  Accessible surface: 580.33  Positive charged surface: 379.232  Negative charged surface: 201.098  Volume: 320.375
  Hydrophobic surface: 450.209  Hydrophilic surface: 130.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.