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CHEMBRIDGE-ZINC02480817

 MMsINC code: MMs00710297
Type: Neutral
Formula: C17H24N5+
SMILES:   [NH2+]=C(Nc1ccc(cc1)CCCC)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C17H23N5/c1-4-5-6-14-7-9-15(10-8-14)21-16(18)22-17-19-12(2)11-13(3)20-17/h7-11H,4-6H2,1-3H3,(H3,18,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-63.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -5.57938  SlogP: 2.07511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293027  Sterimol/B1: 2.52566  Sterimol/B2: 3.51114  Sterimol/B3: 4.12201
  Sterimol/B4: 7.14642  Sterimol/L: 18.1309 
 
 Surface and Volume Properties
  Accessible surface: 619.768  Positive charged surface: 441.463  Negative charged surface: 178.305  Volume: 317.125
  Hydrophobic surface: 487.182  Hydrophilic surface: 132.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00710298
CHEMBRIDGE-ZINC02480817