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PUBCHEM-ZINC05849047

 MMsINC code: MMs03415631
Type: Neutral
Formula: C19H27N2O-
SMILES:   OC1C2[N-]CCC(C2CCC1)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H27N2O/c1-21(2)16-10-7-14(8-11-16)6-9-15-12-13-20-19-17(15)4-3-5-18(19)22/h6-11,15,17-19,22H,3-5,12-13H2,1-2H3/q-1/b9-6+/t15-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -2.94493  SlogP: 3.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12555  Sterimol/B1: 3.40129  Sterimol/B2: 4.42922  Sterimol/B3: 4.69342
  Sterimol/B4: 5.27886  Sterimol/L: 16.37 
 
 Surface and Volume Properties
  Accessible surface: 569.645  Positive charged surface: 432.802  Negative charged surface: 136.843  Volume: 318
  Hydrophobic surface: 515.482  Hydrophilic surface: 54.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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.