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MAYBRIDGE-ZINC04277405

 MMsINC code: MMs02162857
Type: Ionized
Formula: C14H25N3+2
SMILES:   [NH2+](Cc1ccc(cc1)C[NH+]1CCN(CC1)C)C
InChI:   InChI=1/C14H23N3/c1-15-11-13-3-5-14(6-4-13)12-17-9-7-16(2)8-10-17/h3-6,15H,7-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.375 g/mol  logS: -0.99478  SlogP: -0.7571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666279  Sterimol/B1: 3.31065  Sterimol/B2: 3.34478  Sterimol/B3: 4.2279
  Sterimol/B4: 4.56278  Sterimol/L: 17.085 
 
 Surface and Volume Properties
  Accessible surface: 518.722  Positive charged surface: 463.442  Negative charged surface: 55.2796  Volume: 265.5
  Hydrophobic surface: 432.795  Hydrophilic surface: 85.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02162855
MAYBRIDGE-ZINC04277405