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CHEMDIV-ZINC03671742

 MMsINC code: MMs00916617
Type: Ionized
Formula: C15H24N3O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)c1ccncc1
InChI:   InChI=1/C15H23N3O/c1-14(2)9-12(10-15(3,4)18-14)17-13(19)11-5-7-16-8-6-11/h5-8,12,18H,9-10H2,1-4H3,(H,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -1.87664  SlogP: 1.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151951  Sterimol/B1: 2.11447  Sterimol/B2: 3.4877  Sterimol/B3: 5.44294
  Sterimol/B4: 6.13861  Sterimol/L: 14.0442 
 
 Surface and Volume Properties
  Accessible surface: 516.184  Positive charged surface: 380.857  Negative charged surface: 135.327  Volume: 278.625
  Hydrophobic surface: 385.607  Hydrophilic surface: 130.577
 
 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:


MMs00916616
CHEMDIV-ZINC03671742