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CHEMDIV-ZINC05152205

 MMsINC code: MMs00993254
Type: Ionized
Formula: C18H23N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCC[NH+]1CCCC1
InChI:   InChI=1/C18H22N4O/c1-13-5-6-15-14(11-13)16-17(20-15)18(23)22(12-19-16)10-4-9-21-7-2-3-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -3.52613  SlogP: 1.66072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441315  Sterimol/B1: 2.41617  Sterimol/B2: 3.5035  Sterimol/B3: 4.9853
  Sterimol/B4: 5.19568  Sterimol/L: 19.0781 
 
 Surface and Volume Properties
  Accessible surface: 587.192  Positive charged surface: 430.953  Negative charged surface: 150.902  Volume: 313.75
  Hydrophobic surface: 463.324  Hydrophilic surface: 123.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00993253
CHEMDIV-ZINC05152205