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NANOSIN-ZINC02030289

 MMsINC code: MMs02201996
Type: Ionized
Formula: C18H28N3+
SMILES:   [NH+]1(CCN(CC1)C)CCCCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H27N3/c1-20-11-13-21(14-12-20)10-6-2-3-7-16-15-19-18-9-5-4-8-17(16)18/h4-5,8-9,15,19H,2-3,6-7,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.443 g/mol  logS: -2.5488  SlogP: 1.71097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471944  Sterimol/B1: 2.7776  Sterimol/B2: 3.25006  Sterimol/B3: 4.16061
  Sterimol/B4: 5.44191  Sterimol/L: 18.8918 
 
 Surface and Volume Properties
  Accessible surface: 596.005  Positive charged surface: 479.286  Negative charged surface: 112.877  Volume: 320
  Hydrophobic surface: 525.096  Hydrophilic surface: 70.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02201994
NANOSIN-ZINC02030289