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PUBCHEM-ZINC03736639

 MMsINC code: MMs03064071
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1c(cc(cc1C)C1NCCc2c1[nH]c1c2cc(OC)cc1)C
InChI:   InChI=1/C21H24N2O2/c1-12-9-14(10-13(2)21(12)25-4)19-20-16(7-8-22-19)17-11-15(24-3)5-6-18(17)23-20/h5-6,9-11,19,22-23H,7-8H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.94167  SlogP: 4.13251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122482  Sterimol/B1: 2.30209  Sterimol/B2: 2.64853  Sterimol/B3: 6.66315
  Sterimol/B4: 7.80648  Sterimol/L: 17.7781 
 
 Surface and Volume Properties
  Accessible surface: 608.677  Positive charged surface: 448.126  Negative charged surface: 155.062  Volume: 342.5
  Hydrophobic surface: 560.817  Hydrophilic surface: 47.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03064072
PUBCHEM-ZINC03736639