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ENAMINE-ZINC04263379

 MMsINC code: MMs01537537
Type: Neutral
Formula: C21H24N2O2
SMILES:   O1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C21H24N2O2/c1-15-20(18-5-3-4-6-19(18)22-15)21(23-11-13-25-14-12-23)16-7-9-17(24-2)10-8-16/h3-10,21-22H,11-14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.96938  SlogP: 4.00202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258199  Sterimol/B1: 2.39169  Sterimol/B2: 5.26014  Sterimol/B3: 5.72209
  Sterimol/B4: 6.30848  Sterimol/L: 14.8686 
 
 Surface and Volume Properties
  Accessible surface: 574.501  Positive charged surface: 414.725  Negative charged surface: 157.039  Volume: 339
  Hydrophobic surface: 526.068  Hydrophilic surface: 48.433
 
 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


MMs01537538
ENAMINE-ZINC04263379