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NCID-ZINC04213866

 MMsINC code: MMs02383113
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+]12C(CC3C(CCCC3)C1)c1n(c3c(c1CC2)cccc3)C
InChI:   InChI=1/C20H26N2/c1-21-18-9-5-4-8-16(18)17-10-11-22-13-15-7-3-2-6-14(15)12-19(22)20(17)21/h4-5,8-9,14-15,19H,2-3,6-7,10-13H2,1H3/p+1/t14-,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.15218  SlogP: 3.32517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576961  Sterimol/B1: 2.10205  Sterimol/B2: 2.23113  Sterimol/B3: 4.16704
  Sterimol/B4: 7.47621  Sterimol/L: 16.0976 
 
 Surface and Volume Properties
  Accessible surface: 542.244  Positive charged surface: 425.081  Negative charged surface: 111.387  Volume: 315.875
  Hydrophobic surface: 522.24  Hydrophilic surface: 20.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02383114
NCID-ZINC04213866