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PUBCHEM-ZINC06545513

 MMsINC code: MMs03788974
Type: Ionized
Formula: C16H23N3+2
SMILES:   [NH2+]1CCC[NH+](CC1)C(C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C16H21N3/c1-13(19-11-4-9-17-10-12-19)15-8-7-14-5-2-3-6-16(14)18-15/h2-3,5-8,13,17H,4,9-12H2,1H3/p+2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.39377  SlogP: 0.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132156  Sterimol/B1: 2.26407  Sterimol/B2: 2.4281  Sterimol/B3: 4.86433
  Sterimol/B4: 7.52058  Sterimol/L: 13.3606 
 
 Surface and Volume Properties
  Accessible surface: 494.878  Positive charged surface: 368.638  Negative charged surface: 120.282  Volume: 275.5
  Hydrophobic surface: 415.344  Hydrophilic surface: 79.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03788973
PUBCHEM-ZINC06545513