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MAYBRIDGE-ZINC04277405

 MMsINC code: MMs02162856
Type: Tautomer
Formula: C14H26N3+3
SMILES:   [NH2+](Cc1ccc(cc1)C[NH+]1CC[NH+](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+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -0.97039  SlogP: -2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064911  Sterimol/B1: 3.30116  Sterimol/B2: 3.33688  Sterimol/B3: 4.2208
  Sterimol/B4: 4.52768  Sterimol/L: 17.1641 
 
 Surface and Volume Properties
  Accessible surface: 517.133  Positive charged surface: 463.085  Negative charged surface: 54.0483  Volume: 269
  Hydrophobic surface: 389.107  Hydrophilic surface: 128.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02162855
MAYBRIDGE-ZINC04277405