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FDA-ZINC01530764

 MMsINC code: MMs01725549
Type: Neutral
Formula: C19H22N+
SMILES:   [NH2+](CCCC1c2c(C=Cc3c1cccc3)cccc2)C
InChI:   InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.392 g/mol  logS: -4.12369  SlogP: 3.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203394  Sterimol/B1: 3.49502  Sterimol/B2: 3.89364  Sterimol/B3: 4.48814
  Sterimol/B4: 7.81307  Sterimol/L: 14.5711 
 
 Surface and Volume Properties
  Accessible surface: 534.076  Positive charged surface: 385.589  Negative charged surface: 148.487  Volume: 295.25
  Hydrophobic surface: 471.361  Hydrophilic surface: 62.715
 
 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


MMs01725550
FDA-ZINC01530764