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PUBCHEM-ZINC06870773

 MMsINC code: MMs03884397
Type: Neutral
Formula: C19H24N2
SMILES:   n1(c2c(cc(cc2)CNC(CC)C)c2c1cccc2)CC
InChI:   InChI=1/C19H24N2/c1-4-14(3)20-13-15-10-11-19-17(12-15)16-8-6-7-9-18(16)21(19)5-2/h6-12,14,20H,4-5,13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.33937  SlogP: 5.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417753  Sterimol/B1: 2.62544  Sterimol/B2: 3.7732  Sterimol/B3: 3.93865
  Sterimol/B4: 6.77627  Sterimol/L: 15.0031 
 
 Surface and Volume Properties
  Accessible surface: 567.383  Positive charged surface: 362.504  Negative charged surface: 192.952  Volume: 308
  Hydrophobic surface: 489.608  Hydrophilic surface: 77.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03884398
PUBCHEM-ZINC06870773