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PUBCHEM-ZINC03690245

 MMsINC code: MMs03043505
Type: Neutral
Formula: C20H24N2O
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C20H24N2O/c1-14-8-7-11-17(20(14)23-2)19-16(10-5-6-13-21)15-9-3-4-12-18(15)22-19/h3-4,7-9,11-12,22H,5-6,10,13,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.41074  SlogP: 4.43329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183868  Sterimol/B1: 3.71231  Sterimol/B2: 4.48326  Sterimol/B3: 5.78907
  Sterimol/B4: 7.93008  Sterimol/L: 13.0658 
 
 Surface and Volume Properties
  Accessible surface: 586.354  Positive charged surface: 411.653  Negative charged surface: 171.313  Volume: 328.875
  Hydrophobic surface: 492.282  Hydrophilic surface: 94.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03043506
PUBCHEM-ZINC03690245