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PUBCHEM-ZINC05140475

 MMsINC code: MMs03212224
Type: Neutral
Formula: C20H24N2
SMILES:   N12CC(Cc3c1c(CCc1c2cccc1)ccc3)CN(C)C
InChI:   InChI=1/C20H24N2/c1-21(2)13-15-12-18-8-5-7-17-11-10-16-6-3-4-9-19(16)22(14-15)20(17)18/h3-9,15H,10-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -3.51314  SlogP: 3.65711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134782  Sterimol/B1: 2.43473  Sterimol/B2: 4.69705  Sterimol/B3: 5.67153
  Sterimol/B4: 5.82795  Sterimol/L: 13.8049 
 
 Surface and Volume Properties
  Accessible surface: 537.589  Positive charged surface: 398.286  Negative charged surface: 139.303  Volume: 313.625
  Hydrophobic surface: 533.145  Hydrophilic surface: 4.4440000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03212225
PUBCHEM-ZINC05140475