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NCID-ZINC01631690

 MMsINC code: MMs02276551
Type: Ionized
Formula: C27H29N4O+
SMILES:   Oc1ccc(Nc2c3c(nc4c2n(c2c4cccc2)C)cccc3)cc1C[NH+](CC)CC
InChI:   InChI=1/C27H28N4O/c1-4-31(5-2)17-18-16-19(14-15-24(18)32)28-25-20-10-6-8-12-22(20)29-26-21-11-7-9-13-23(21)30(3)27(25)26/h6-16,32H,4-5,17H2,1-3H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.556 g/mol  logS: -5.73266  SlogP: 5.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054753  Sterimol/B1: 3.79712  Sterimol/B2: 4.07123  Sterimol/B3: 5.39888
  Sterimol/B4: 8.50313  Sterimol/L: 18.276 
 
 Surface and Volume Properties
  Accessible surface: 721.831  Positive charged surface: 478.507  Negative charged surface: 233.84  Volume: 438.75
  Hydrophobic surface: 602.77  Hydrophilic surface: 119.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02276550
NCID-ZINC01631690