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PUBCHEM-ZINC03707719

 MMsINC code: MMs03052290
Type: Ionized
Formula: C18H25N4+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCc12)C)Cc1ccccc1
InChI:   InChI=1/C18H24N4/c1-21-18-16(9-10-19-18)17(20-21)15-8-5-11-22(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-13H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -2.26281  SlogP: 1.97617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974842  Sterimol/B1: 2.08479  Sterimol/B2: 3.05648  Sterimol/B3: 5.35805
  Sterimol/B4: 6.80737  Sterimol/L: 16.8058 
 
 Surface and Volume Properties
  Accessible surface: 579.395  Positive charged surface: 459.572  Negative charged surface: 119.823  Volume: 316.625
  Hydrophobic surface: 517.205  Hydrophilic surface: 62.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03052289
PUBCHEM-ZINC03707719