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PUBCHEM-ZINC01996735

 MMsINC code: MMs02839632
Type: Neutral
Formula: C20H24N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CC1N(C)C(CCC1)C
InChI:   InChI=1/C20H24N2/c1-15-8-7-9-16(21(15)2)14-22-19-12-5-3-10-17(19)18-11-4-6-13-20(18)22/h3-6,10-13,15-16H,7-9,14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -4.39472  SlogP: 4.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121884  Sterimol/B1: 3.61579  Sterimol/B2: 4.06055  Sterimol/B3: 5.74753
  Sterimol/B4: 6.0393  Sterimol/L: 13.8043 
 
 Surface and Volume Properties
  Accessible surface: 526.742  Positive charged surface: 346.494  Negative charged surface: 170.778  Volume: 312.375
  Hydrophobic surface: 506.262  Hydrophilic surface: 20.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02839633
PUBCHEM-ZINC01996735