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CHEMBRIDGE-ZINC01836358

 MMsINC code: MMs00698992
Type: Neutral
Formula: C26H27N2+
SMILES:   [NH2+](CCc1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)-c1ccccc1
InChI:   InChI=1/C26H26N2/c1-3-8-19(9-4-1)16-17-27-25-13-7-12-22-23-18-21(20-10-5-2-6-11-20)14-15-24(23)28-26(22)25/h1-6,8-11,14-15,18,25,27-28H,7,12-13,16-17H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.516 g/mol  logS: -6.38697  SlogP: 5.11384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036366  Sterimol/B1: 3.60837  Sterimol/B2: 4.10904  Sterimol/B3: 4.54771
  Sterimol/B4: 5.62173  Sterimol/L: 22.6161 
 
 Surface and Volume Properties
  Accessible surface: 697.521  Positive charged surface: 444.827  Negative charged surface: 242.755  Volume: 394.75
  Hydrophobic surface: 655.924  Hydrophilic surface: 41.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00698993
CHEMBRIDGE-ZINC01836358