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PUBCHEM-ZINC05985225

 MMsINC code: MMs03477612
Type: Neutral
Formula: C17H18N2O2
SMILES:   O1c2c(OC1)cc1c(c2)C(NCC1)c1ncc(cc1)CC
InChI:   InChI=1/C17H18N2O2/c1-2-11-3-4-14(19-9-11)17-13-8-16-15(20-10-21-16)7-12(13)5-6-18-17/h3-4,7-9,17-18H,2,5-6,10H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -2.60272  SlogP: 2.70324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984447  Sterimol/B1: 3.31702  Sterimol/B2: 4.19762  Sterimol/B3: 4.85907
  Sterimol/B4: 7.01  Sterimol/L: 13.4131 
 
 Surface and Volume Properties
  Accessible surface: 516.424  Positive charged surface: 382.349  Negative charged surface: 134.075  Volume: 276.75
  Hydrophobic surface: 408.41  Hydrophilic surface: 108.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03477613
PUBCHEM-ZINC05985225