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CHEMBRIDGE-ZINC04942992

 MMsINC code: MMs00811996
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1c(ccc1CNCc1ncccc1)-c1ccc(cc1)C(O)C
InChI:   InChI=1/C19H20N2O2/c1-14(22)15-5-7-16(8-6-15)19-10-9-18(23-19)13-20-12-17-4-2-3-11-21-17/h2-11,14,20,22H,12-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.03304  SlogP: 4.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055062  Sterimol/B1: 2.93915  Sterimol/B2: 3.26655  Sterimol/B3: 4.3265
  Sterimol/B4: 6.9155  Sterimol/L: 18.0638 
 
 Surface and Volume Properties
  Accessible surface: 608.259  Positive charged surface: 388.315  Negative charged surface: 219.944  Volume: 316.25
  Hydrophobic surface: 497.068  Hydrophilic surface: 111.191
 
 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


MMs00811997
CHEMBRIDGE-ZINC04942992