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PUBCHEM-ZINC02074956

 MMsINC code: MMs02869800
Type: Neutral
Formula: C21H24N2O
SMILES:   O(CCNC1CCCc2c1[nH]c1c2cc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H24N2O/c1-15-10-11-19-18(14-15)17-8-5-9-20(21(17)23-19)22-12-13-24-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,20,22-23H,5,8-9,12-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.47425  SlogP: 4.61779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352448  Sterimol/B1: 2.5368  Sterimol/B2: 3.08806  Sterimol/B3: 3.89461
  Sterimol/B4: 8.17  Sterimol/L: 17.8972 
 
 Surface and Volume Properties
  Accessible surface: 622.53  Positive charged surface: 415.582  Negative charged surface: 201.319  Volume: 333.375
  Hydrophobic surface: 585.605  Hydrophilic surface: 36.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02869801
PUBCHEM-ZINC02074956