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CHEMBRIDGE-ZINC02303736

 MMsINC code: MMs00706675
Type: Ionized
Formula: C28H31N4O+
SMILES:   O(CCC)c1ccc(cc1)-c1nc(N2CC[NH+](CC2)Cc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C28H30N4O/c1-2-20-33-24-14-12-23(13-15-24)27-29-26-11-7-6-10-25(26)28(30-27)32-18-16-31(17-19-32)21-22-8-4-3-5-9-22/h3-15H,2,16-21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.583 g/mol  logS: -7.42835  SlogP: 4.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370627  Sterimol/B1: 3.68005  Sterimol/B2: 3.72236  Sterimol/B3: 4.29756
  Sterimol/B4: 12.443  Sterimol/L: 19.4471 
 
 Surface and Volume Properties
  Accessible surface: 794.252  Positive charged surface: 538.135  Negative charged surface: 246.719  Volume: 457.5
  Hydrophobic surface: 709.497  Hydrophilic surface: 84.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00706674
CHEMBRIDGE-ZINC02303736