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CHEMBRIDGE-ZINC02230827

 MMsINC code: MMs00704996
Type: Ionized
Formula: C27H27N4O+
SMILES:   O=C1NC(=NC(=C1)c1ccccc1)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H26N4O/c32-25-20-24(21-10-4-1-5-11-21)28-27(29-25)31-18-16-30(17-19-31)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,26H,16-19H2,(H,28,29,32)/p+1

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Potential Energy
Epot(MMFF94)=75.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.54 g/mol  logS: -6.02667  SlogP: 2.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895765  Sterimol/B1: 3.82694  Sterimol/B2: 4.5315  Sterimol/B3: 4.69565
  Sterimol/B4: 8.56189  Sterimol/L: 17.95 
 
 Surface and Volume Properties
  Accessible surface: 726.614  Positive charged surface: 452.132  Negative charged surface: 274.482  Volume: 430.625
  Hydrophobic surface: 622.844  Hydrophilic surface: 103.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00704995
CHEMBRIDGE-ZINC02230827