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OAKWOOD-ZINC02599620

 MMsINC code: MMs02547366
Type: Ionized
Formula: C24H25N4+
SMILES:   [NH2+]1CCN(CC1)Cc1n2c(nc1-c1ccc(cc1)-c1ccccc1)C=CC=C2
InChI:   InChI=1/C24H24N4/c1-2-6-19(7-3-1)20-9-11-21(12-10-20)24-22(18-27-16-13-25-14-17-27)28-15-5-4-8-23(28)26-24/h1-12,15,25H,13-14,16-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -5.35304  SlogP: 3.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578798  Sterimol/B1: 3.44307  Sterimol/B2: 3.59361  Sterimol/B3: 6.10658
  Sterimol/B4: 6.20081  Sterimol/L: 17.8963 
 
 Surface and Volume Properties
  Accessible surface: 652.04  Positive charged surface: 431.79  Negative charged surface: 214.963  Volume: 383.375
  Hydrophobic surface: 572.099  Hydrophilic surface: 79.941
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02547364
OAKWOOD-ZINC02599620