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NCID-ZINC05843967

 MMsINC code: MMs02506291
Type: Neutral
Formula: C19H25N2+
SMILES:   [N+]123CC(C(CC1c1[nH]c4c(c1CC2)cccc4)CC3)CC
InChI:   InChI=1/C19H25N2/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-21)15-5-3-4-6-17(15)20-19/h3-6,13-14,18,20H,2,7-12H2,1H3/q+1/t13-,14-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.44895  SlogP: 4.12717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121513  Sterimol/B1: 2.22216  Sterimol/B2: 4.15385  Sterimol/B3: 4.63826
  Sterimol/B4: 5.6131  Sterimol/L: 15.0998 
 
 Surface and Volume Properties
  Accessible surface: 500.613  Positive charged surface: 365.512  Negative charged surface: 130.292  Volume: 292
  Hydrophobic surface: 447.214  Hydrophilic surface: 53.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.