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CHEMBRIDGE-ZINC01234006

 MMsINC code: MMs00693234
Type: Neutral
Formula: C25H25N2+
SMILES:   [NH2+](Cc1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)-c1ccccc1
InChI:   InChI=1/C25H24N2/c1-3-8-18(9-4-1)17-26-24-13-7-12-21-22-16-20(19-10-5-2-6-11-19)14-15-23(22)27-25(21)24/h1-6,8-11,14-16,24,26-27H,7,12-13,17H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.489 g/mol  logS: -6.3255  SlogP: 5.33777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541666  Sterimol/B1: 2.30027  Sterimol/B2: 3.4671  Sterimol/B3: 4.34901
  Sterimol/B4: 8.23566  Sterimol/L: 19.6387 
 
 Surface and Volume Properties
  Accessible surface: 665.031  Positive charged surface: 418.075  Negative charged surface: 236.633  Volume: 375.625
  Hydrophobic surface: 624.866  Hydrophilic surface: 40.165
 
 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


MMs00693235
CHEMBRIDGE-ZINC01234006