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CHEMBRIDGE-ZINC04977680

 MMsINC code: MMs00816636
Type: Ionized
Formula: C18H25N4O+
SMILES:   O(C)c1ccc(C[NH+]2CCN(CC2)c2ncccn2)c(C)c1C
InChI:   InChI=1/C18H24N4O/c1-14-15(2)17(23-3)6-5-16(14)13-21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4-8H,9-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -3.2919  SlogP: 1.27354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665456  Sterimol/B1: 2.21781  Sterimol/B2: 3.29163  Sterimol/B3: 4.17315
  Sterimol/B4: 6.99058  Sterimol/L: 18.351 
 
 Surface and Volume Properties
  Accessible surface: 591.83  Positive charged surface: 489.353  Negative charged surface: 102.477  Volume: 328.875
  Hydrophobic surface: 536.64  Hydrophilic surface: 55.19
 
 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:


MMs00816635
CHEMBRIDGE-ZINC04977680