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NCID-ZINC01651292

 MMsINC code: MMs02290742
Type: Neutral
Formula: C20H27N2O+
SMILES:   O(CC1C2[N+](CCC1)(CCCC2)C)c1c2ncccc2ccc1
InChI:   InChI=1/C20H27N2O/c1-22-13-3-2-10-18(22)17(9-6-14-22)15-23-19-11-4-7-16-8-5-12-21-20(16)19/h4-5,7-8,11-12,17-18H,2-3,6,9-10,13-15H2,1H3/q+1/t17-,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.449 g/mol  logS: -3.17417  SlogP: 4.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680923  Sterimol/B1: 2.19133  Sterimol/B2: 3.76965  Sterimol/B3: 4.82786
  Sterimol/B4: 5.9611  Sterimol/L: 15.8665 
 
 Surface and Volume Properties
  Accessible surface: 559.396  Positive charged surface: 421.83  Negative charged surface: 132.963  Volume: 320.625
  Hydrophobic surface: 515.972  Hydrophilic surface: 43.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.