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FDA-ZINC01481789

 MMsINC code: MMs01725429
Type: Neutral
Formula: C20H25N2+
SMILES:   [NH+](CCC=1Cc2c(cccc2)C=1C(C)c1ncccc1)(C)C
InChI:   InChI=1/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -3.0621  SlogP: 2.72957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150079  Sterimol/B1: 1.969  Sterimol/B2: 4.20704  Sterimol/B3: 6.65789
  Sterimol/B4: 7.35021  Sterimol/L: 14.5108 
 
 Surface and Volume Properties
  Accessible surface: 574.745  Positive charged surface: 438.342  Negative charged surface: 136.402  Volume: 325.875
  Hydrophobic surface: 495.222  Hydrophilic surface: 79.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01725430
FDA-ZINC01481789