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CHEMDIV-ZINC06803499

 MMsINC code: MMs01030653
Type: Neutral
Formula: C19H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1C)CC
InChI:   InChI=1/C19H26N2O2/c1-3-21-17-11-7-5-9-14(17)15(18(21)19(22)23)12-20-16-10-6-4-8-13(16)2/h5,7,9,11,13,16,20H,3-4,6,8,10,12H2,1-2H3,(H,22,23)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -3.43173  SlogP: 4.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768774  Sterimol/B1: 3.14302  Sterimol/B2: 3.62232  Sterimol/B3: 4.4494
  Sterimol/B4: 7.9501  Sterimol/L: 15.246 
 
 Surface and Volume Properties
  Accessible surface: 567.198  Positive charged surface: 397.978  Negative charged surface: 164.087  Volume: 324.625
  Hydrophobic surface: 447.502  Hydrophilic surface: 119.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.