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PUBCHEM-ZINC03708031

 MMsINC code: MMs03052456
Type: Ionized
Formula: C17H23N4+
SMILES:   [NH+]1(CCCCC1c1[nH]nc2NCCc12)Cc1ccccc1
InChI:   InChI=1/C17H22N4/c1-2-6-13(7-3-1)12-21-11-5-4-8-15(21)16-14-9-10-18-17(14)20-19-16/h1-3,6-7,15H,4-5,8-12H2,(H2,18,19,20)/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -2.63454  SlogP: 2.04967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186752  Sterimol/B1: 2.17544  Sterimol/B2: 3.81451  Sterimol/B3: 4.11679
  Sterimol/B4: 8.34078  Sterimol/L: 14.0843 
 
 Surface and Volume Properties
  Accessible surface: 534.305  Positive charged surface: 398.559  Negative charged surface: 135.746  Volume: 295.625
  Hydrophobic surface: 421.628  Hydrophilic surface: 112.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03052455
PUBCHEM-ZINC03708031