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COMGENEX-ZINC04753056

 MMsINC code: MMs01157602
Type: Neutral
Formula: C26H35N2+
SMILES:   [NH+](Cc1cc(ccc1)C)(Cc1n(ccc1)Cc1cc(ccc1)C)CCC(C)C
InChI:   InChI=1/C26H34N2/c1-21(2)13-15-27(18-24-10-5-8-22(3)16-24)20-26-12-7-14-28(26)19-25-11-6-9-23(4)17-25/h5-12,14,16-17,21H,13,15,18-20H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.58 g/mol  logS: -5.76515  SlogP: 5.58364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373793  Sterimol/B1: 3.87647  Sterimol/B2: 4.42262  Sterimol/B3: 7.74625
  Sterimol/B4: 7.77786  Sterimol/L: 14.3229 
 
 Surface and Volume Properties
  Accessible surface: 656.439  Positive charged surface: 436.13  Negative charged surface: 220.31  Volume: 430.5
  Hydrophobic surface: 587.286  Hydrophilic surface: 69.153
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01157603
COMGENEX-ZINC04753056