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PUBCHEM-ZINC06871174

 MMsINC code: MMs03884638
Type: Neutral
Formula: C19H24N2
SMILES:   n1(c2c(cc(cc2)CNCC(C)C)c2c1cccc2)CC
InChI:   InChI=1/C19H24N2/c1-4-21-18-8-6-5-7-16(18)17-11-15(9-10-19(17)21)13-20-12-14(2)3/h5-11,14,20H,4,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.21393  SlogP: 5.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630916  Sterimol/B1: 2.38319  Sterimol/B2: 2.58405  Sterimol/B3: 4.82348
  Sterimol/B4: 8.35617  Sterimol/L: 16.2472 
 
 Surface and Volume Properties
  Accessible surface: 570.667  Positive charged surface: 375.422  Negative charged surface: 185.374  Volume: 309
  Hydrophobic surface: 494.44  Hydrophilic surface: 76.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03884639
PUBCHEM-ZINC06871174