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PUBCHEM-ZINC03737540

 MMsINC code: MMs03064707
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc(cc(OC)c1)C
InChI:   InChI=1/C21H24N2O2/c1-4-25-15-5-6-19-18(12-15)17-7-8-22-20(21(17)23-19)14-9-13(2)10-16(11-14)24-3/h5-6,9-12,20,22-23H,4,7-8H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.42186  SlogP: 4.21419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11678  Sterimol/B1: 3.07155  Sterimol/B2: 4.7368  Sterimol/B3: 5.16613
  Sterimol/B4: 7.25616  Sterimol/L: 17.386 
 
 Surface and Volume Properties
  Accessible surface: 622.528  Positive charged surface: 459.084  Negative charged surface: 157.908  Volume: 341.75
  Hydrophobic surface: 545.387  Hydrophilic surface: 77.141
 
 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


MMs03064708
PUBCHEM-ZINC03737540