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CHEMBRIDGE-ZINC01227983

 MMsINC code: MMs00691513
Type: Neutral
Formula: C21H27N2+
SMILES:   [NH+]1(CC(CCC1)C)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C21H26N2/c1-3-23-20-9-5-4-8-18(20)19-13-17(10-11-21(19)23)15-22-12-6-7-16(2)14-22/h4-5,8-11,13,16H,3,6-7,12,14-15H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.461 g/mol  logS: -4.54566  SlogP: 4.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974162  Sterimol/B1: 2.37034  Sterimol/B2: 3.95598  Sterimol/B3: 3.99804
  Sterimol/B4: 8.37517  Sterimol/L: 14.9921 
 
 Surface and Volume Properties
  Accessible surface: 587.565  Positive charged surface: 414.204  Negative charged surface: 161.565  Volume: 339.375
  Hydrophobic surface: 525.425  Hydrophilic surface: 62.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00691514
CHEMBRIDGE-ZINC01227983