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ENAMINE-ZINC06834764

 MMsINC code: MMs01701921
Type: Tautomer
Formula: C18H28N2O3
SMILES:   O(CC(O)CN1CC(CCC1)C(=O)N)c1ccccc1C(C)C
InChI:   InChI=1/C18H28N2O3/c1-13(2)16-7-3-4-8-17(16)23-12-15(21)11-20-9-5-6-14(10-20)18(19)22/h3-4,7-8,13-15,21H,5-6,9-12H2,1-2H3,(H2,19,22)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.90894  SlogP: 1.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615387  Sterimol/B1: 2.23397  Sterimol/B2: 3.30412  Sterimol/B3: 5.47348
  Sterimol/B4: 6.66861  Sterimol/L: 16.2057 
 
 Surface and Volume Properties
  Accessible surface: 616.625  Positive charged surface: 444.541  Negative charged surface: 172.084  Volume: 327.625
  Hydrophobic surface: 435.617  Hydrophilic surface: 181.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01701920
ENAMINE-ZINC06834764