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PUBCHEM-ZINC05833978

 MMsINC code: MMs03406961
Type: Neutral
Formula: C20H23NO2
SMILES:   O(C)c1c-2c(CC3N(CCc4c3c-2ccc4)CCC)ccc1O
InChI:   InChI=1/C20H23NO2/c1-3-10-21-11-9-13-5-4-6-15-18(13)16(21)12-14-7-8-17(22)20(23-2)19(14)15/h4-8,16,22H,3,9-12H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.26786  SlogP: 4.02854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543059  Sterimol/B1: 3.06279  Sterimol/B2: 3.13867  Sterimol/B3: 3.97515
  Sterimol/B4: 7.59132  Sterimol/L: 14.7954 
 
 Surface and Volume Properties
  Accessible surface: 546.013  Positive charged surface: 394.447  Negative charged surface: 145.275  Volume: 311.5
  Hydrophobic surface: 471.879  Hydrophilic surface: 74.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03406962
PUBCHEM-ZINC05833978