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CHEMDIV-ZINC06803540

 MMsINC code: MMs01030694
Type: Neutral
Formula: C19H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC(C)C1C)C
InChI:   InChI=1/C19H26N2O2/c1-12-7-6-9-16(13(12)2)20-11-15-14-8-4-5-10-17(14)21(3)18(15)19(22)23/h4-5,8,10,12-13,16,20H,6-7,9,11H2,1-3H3,(H,22,23)/t12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -3.61974  SlogP: 4.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618159  Sterimol/B1: 2.36473  Sterimol/B2: 4.16019  Sterimol/B3: 4.43616
  Sterimol/B4: 7.18613  Sterimol/L: 14.6138 
 
 Surface and Volume Properties
  Accessible surface: 561.926  Positive charged surface: 392.455  Negative charged surface: 163.225  Volume: 324.125
  Hydrophobic surface: 436.671  Hydrophilic surface: 125.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.