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NCID-ZINC05839874

 MMsINC code: MMs02505373
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)=107.483 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: 0.10173  Sterimol/B1: 2.38107  Sterimol/B2: 4.19915  Sterimol/B3: 5.24614
  Sterimol/B4: 5.34872  Sterimol/L: 16.0689 
 
 Surface and Volume Properties
  Accessible surface: 553.72  Positive charged surface: 419.325  Negative charged surface: 129.389  Volume: 324.625
  Hydrophobic surface: 511.988  Hydrophilic surface: 41.732
 
 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.