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ASINEX-ZINC00852954

 MMsINC code: MMs00193345
Type: Neutral
Formula: C25H26N4+2
SMILES:   [nH+]1c2c([nH]c1C(Cc1cc(cc(c1)C)C)Cc1[nH+]c3c([nH]1)cccc3)cc
cc2
InChI:   InChI=1/C25H24N4/c1-16-11-17(2)13-18(12-16)14-19(25-28-22-9-5-6-10-23(22)29-25)15-24-26-20-7-3-4-8-21(20)27-24/h3-13,19H,14-15H2,1-2H3,(H,26,27)(H,28,29)/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.35531  SlogP: 4.46318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162925  Sterimol/B1: 2.46838  Sterimol/B2: 2.61947  Sterimol/B3: 6.08085
  Sterimol/B4: 10.6587  Sterimol/L: 16.2368 
 
 Surface and Volume Properties
  Accessible surface: 688.822  Positive charged surface: 450.262  Negative charged surface: 238.559  Volume: 395.75
  Hydrophobic surface: 603.996  Hydrophilic surface: 84.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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


MMs00193346
ASINEX-ZINC00852954