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ASINEX-ZINC00662797

 MMsINC code: MMs00146694
Type: Neutral
Formula: C25H26N4+2
SMILES:   [nH+]1c2c([nH]c1C(C(C)c1[nH+]c3c([nH]1)cccc3)Cc1ccc(cc1)C)cc
cc2
InChI:   InChI=1/C25H24N4/c1-16-11-13-18(14-12-16)15-19(25-28-22-9-5-6-10-23(22)29-25)17(2)24-26-20-7-3-4-8-21(20)27-24/h3-14,17,19H,15H2,1-2H3,(H,26,27)(H,28,29)/p+2/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.08316  SlogP: 4.71579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105327  Sterimol/B1: 2.32907  Sterimol/B2: 3.89833  Sterimol/B3: 3.9837
  Sterimol/B4: 10.0626  Sterimol/L: 17.4241 
 
 Surface and Volume Properties
  Accessible surface: 687.641  Positive charged surface: 441.644  Negative charged surface: 245.997  Volume: 396.375
  Hydrophobic surface: 584.41  Hydrophilic surface: 103.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00146695
ASINEX-ZINC00662797