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CHEMBRIDGE-ZINC01229252

 MMsINC code: MMs00691830
Type: Neutral
Formula: C22H29N2+
SMILES:   [NH+](CC1CC1)(Cc1cc2c3c(n(c2cc1)CC)cccc3)CCC
InChI:   InChI=1/C22H28N2/c1-3-13-23(15-17-9-10-17)16-18-11-12-22-20(14-18)19-7-5-6-8-21(19)24(22)4-2/h5-8,11-12,14,17H,3-4,9-10,13,15-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.488 g/mol  logS: -4.74743  SlogP: 4.5521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127086  Sterimol/B1: 2.55707  Sterimol/B2: 2.76045  Sterimol/B3: 5.55365
  Sterimol/B4: 7.41614  Sterimol/L: 16.4197 
 
 Surface and Volume Properties
  Accessible surface: 640.256  Positive charged surface: 433.667  Negative charged surface: 196.009  Volume: 359.5
  Hydrophobic surface: 552.508  Hydrophilic surface: 87.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00691831
CHEMBRIDGE-ZINC01229252