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CHEMBRIDGE-ZINC01895103

 MMsINC code: MMs00699631
Type: Neutral
Formula: C32H31N4+
SMILES:   [NH+]1(CCN(CC1)c1nnc(c2c1cccc2)-c1ccc(cc1)C)C(c1ccccc1)c1ccc
cc1
InChI:   InChI=1/C32H30N4/c1-24-16-18-25(19-17-24)30-28-14-8-9-15-29(28)32(34-33-30)36-22-20-35(21-23-36)31(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-19,31H,20-23H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=171.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.628 g/mol  logS: -8.66335  SlogP: 5.19522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626454  Sterimol/B1: 4.06876  Sterimol/B2: 4.97788  Sterimol/B3: 5.24409
  Sterimol/B4: 6.37623  Sterimol/L: 20.5528 
 
 Surface and Volume Properties
  Accessible surface: 804.945  Positive charged surface: 490.822  Negative charged surface: 304.222  Volume: 494.375
  Hydrophobic surface: 748.402  Hydrophilic surface: 56.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00699632
CHEMBRIDGE-ZINC01895103