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CHEMBRIDGE-ZINC04977775

 MMsINC code: MMs00816676
Type: Neutral
Formula: C21H28N+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C21H27N/c1-17-8-9-18(2)21(14-17)16-22-12-10-20(11-13-22)15-19-6-4-3-5-7-19/h3-9,14,20H,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)=51.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.462 g/mol  logS: -4.95131  SlogP: 3.60741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992654  Sterimol/B1: 2.15427  Sterimol/B2: 3.0652  Sterimol/B3: 4.53625
  Sterimol/B4: 7.95135  Sterimol/L: 15.5567 
 
 Surface and Volume Properties
  Accessible surface: 593.721  Positive charged surface: 405.244  Negative charged surface: 188.477  Volume: 335.625
  Hydrophobic surface: 577.192  Hydrophilic surface: 16.529
 
 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


MMs00816677
CHEMBRIDGE-ZINC04977775