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PUBCHEM-ZINC02570841

 MMsINC code: MMs02902669
Type: Neutral
Formula: C19H24N2
SMILES:   N(CC(CN1c2c(CCc3c1cccc3)cccc2)C)C
InChI:   InChI=1/C19H24N2/c1-15(13-20-2)14-21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,15,20H,11-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.52553  SlogP: 3.77874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267801  Sterimol/B1: 3.30662  Sterimol/B2: 4.62373  Sterimol/B3: 5.07435
  Sterimol/B4: 7.57635  Sterimol/L: 12.5664 
 
 Surface and Volume Properties
  Accessible surface: 530.523  Positive charged surface: 374.393  Negative charged surface: 156.13  Volume: 302.25
  Hydrophobic surface: 496.461  Hydrophilic surface: 34.062
 
 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


MMs02902670
PUBCHEM-ZINC02570841