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CHEMSTAR-ZINC03143992

 MMsINC code: MMs01083935
Type: Ionized
Formula: C21H25N4O2+
SMILES:   Oc1ccc(cc1)CC[NH2+]CC(=O)Nc1cc(nc2c1cccc2)N(C)C
InChI:   InChI=1/C21H24N4O2/c1-25(2)20-13-19(17-5-3-4-6-18(17)23-20)24-21(27)14-22-12-11-15-7-9-16(26)10-8-15/h3-10,13,22,26H,11-12,14H2,1-2H3,(H,23,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -3.62415  SlogP: 1.75097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233507  Sterimol/B1: 2.43497  Sterimol/B2: 3.48868  Sterimol/B3: 3.96778
  Sterimol/B4: 10.0315  Sterimol/L: 20.172 
 
 Surface and Volume Properties
  Accessible surface: 688.421  Positive charged surface: 489.532  Negative charged surface: 193.558  Volume: 370.25
  Hydrophobic surface: 552.55  Hydrophilic surface: 135.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01083934
CHEMSTAR-ZINC03143992