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PUBCHEM-ZINC01845436

 MMsINC code: MMs02823775
Type: Neutral
Formula: C19H24N2
SMILES:   N1Cc2c(cccc2)C(c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C19H24N2/c1-21(2)13-7-11-17-16-9-4-3-8-15(16)14-20-19-12-6-5-10-18(17)19/h3-6,8-10,12,17,20H,7,11,13-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.28266  SlogP: 4.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215073  Sterimol/B1: 3.16363  Sterimol/B2: 3.788  Sterimol/B3: 5.27323
  Sterimol/B4: 7.50725  Sterimol/L: 14.3893 
 
 Surface and Volume Properties
  Accessible surface: 545.076  Positive charged surface: 406.502  Negative charged surface: 138.575  Volume: 304
  Hydrophobic surface: 521.156  Hydrophilic surface: 23.92
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02823776
PUBCHEM-ZINC01845436