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NCID-ZINC01718378

 MMsINC code: MMs02343762
Type: Tautomer
Formula: C17H29N3+2
SMILES:   [nH+]1ccccc1N(CC[NH+](CC)CC)C\C=C\C=C\C
InChI:   InChI=1/C17H27N3/c1-4-7-8-11-14-20(16-15-19(5-2)6-3)17-12-9-10-13-18-17/h4,7-13H,5-6,14-16H2,1-3H3/p+2/b7-4+,11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -2.82829  SlogP: 1.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112459  Sterimol/B1: 2.53295  Sterimol/B2: 5.12814  Sterimol/B3: 5.1461
  Sterimol/B4: 8.34969  Sterimol/L: 14.8329 
 
 Surface and Volume Properties
  Accessible surface: 601.23  Positive charged surface: 440.405  Negative charged surface: 160.824  Volume: 322.5
  Hydrophobic surface: 468.203  Hydrophilic surface: 133.027
 
 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:


MMs02343761
NCID-ZINC01718378