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ENAMINE-ZINC03406863

MMsINC code: MMs01423341

Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(NC(CCC)C)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C19H26N2O/c1-4-5-13(3)20-19(22)14-7-9-18-16(11-14)15-10-12(2)6-8-17(15)21-18/h7,9,11-13,21H,4-6,8,10H2,1-3H3,(H,20,22)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.79635  SlogP: 4.21104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552294  Sterimol/B1: 2.47551  Sterimol/B2: 3.63415  Sterimol/B3: 5.28034
  Sterimol/B4: 5.646  Sterimol/L: 17.572 
 
 Surface and Volume Properties
  Accessible surface: 594.833  Positive charged surface: 419.974  Negative charged surface: 168.83  Volume: 319.875
  Hydrophobic surface: 468.442  Hydrophilic surface: 126.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.