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AURORAFEINCHEMIE-ZINC01530611

 MMsINC code: MMs00448518
Type: Neutral
Formula: C18H23N2+
SMILES:   [NH2+](CCCN1c2c(CCc3c1cccc3)cccc2)C
InChI:   InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -3.29937  SlogP: 2.50654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952593  Sterimol/B1: 3.29738  Sterimol/B2: 3.74044  Sterimol/B3: 6.05759
  Sterimol/B4: 6.48227  Sterimol/L: 13.6328 
 
 Surface and Volume Properties
  Accessible surface: 529.16  Positive charged surface: 386.835  Negative charged surface: 142.325  Volume: 293.125
  Hydrophobic surface: 463.996  Hydrophilic surface: 65.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00448519
AURORAFEINCHEMIE-ZINC01530611