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ENAMINE-ZINC03215970

 MMsINC code: MMs01310000
Type: Ionized
Formula: C17H25N6O+
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)C[NH2+]C1CCCC1
InChI:   InChI=1/C17H24N6O/c1-11-8-12(2)20-17(19-11)23-15(9-13(3)22-23)21-16(24)10-18-14-6-4-5-7-14/h8-9,14,18H,4-7,10H2,1-3H3,(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.428 g/mol  logS: -3.19538  SlogP: 1.03206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349428  Sterimol/B1: 2.1405  Sterimol/B2: 3.07289  Sterimol/B3: 3.83466
  Sterimol/B4: 10.4271  Sterimol/L: 17.1475 
 
 Surface and Volume Properties
  Accessible surface: 630.151  Positive charged surface: 437.203  Negative charged surface: 192.948  Volume: 330
  Hydrophobic surface: 540.119  Hydrophilic surface: 90.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01309999
ENAMINE-ZINC03215970