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PUBCHEM-ZINC01996718

 MMsINC code: MMs02839616
Type: Neutral
Formula: C20H24N2O
SMILES:   O(C)c1cc2n(c3c(c2cc1)cccc3)CC1CCCN(C1)C
InChI:   InChI=1/C20H24N2O/c1-21-11-5-6-15(13-21)14-22-19-8-4-3-7-17(19)18-10-9-16(23-2)12-20(18)22/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.99245  SlogP: 4.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116126  Sterimol/B1: 2.24793  Sterimol/B2: 5.3728  Sterimol/B3: 5.70522
  Sterimol/B4: 6.56307  Sterimol/L: 13.9334 
 
 Surface and Volume Properties
  Accessible surface: 559.743  Positive charged surface: 412.451  Negative charged surface: 136.957  Volume: 324
  Hydrophobic surface: 546.136  Hydrophilic surface: 13.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02839617
PUBCHEM-ZINC01996718