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KEYORGANICS-ZINC04105066

 MMsINC code: MMs02122823
Type: Neutral
Formula: C23H32N+
SMILES:   [NH+]1(CC(CCC1)Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H31N/c1-23(2,3)22-13-11-19(12-14-22)16-21-10-7-15-24(18-21)17-20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15-18H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.516 g/mol  logS: -5.7096  SlogP: 4.28807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687809  Sterimol/B1: 3.15918  Sterimol/B2: 3.64887  Sterimol/B3: 4.4361
  Sterimol/B4: 5.51584  Sterimol/L: 18.4589 
 
 Surface and Volume Properties
  Accessible surface: 641.273  Positive charged surface: 452.013  Negative charged surface: 189.26  Volume: 369
  Hydrophobic surface: 573.587  Hydrophilic surface: 67.686
 
 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


MMs02122824
KEYORGANICS-ZINC04105066