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PUBCHEM-ZINC03156242

 MMsINC code: MMs03002507
Type: Neutral
Formula: C16H18N2O2
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1cccnc1
InChI:   InChI=1/C16H18N2O2/c1-19-14-8-11-5-7-18-16(12-4-3-6-17-10-12)13(11)9-15(14)20-2/h3-4,6,8-10,16,18H,5,7H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -1.91977  SlogP: 2.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120592  Sterimol/B1: 3.26206  Sterimol/B2: 3.82739  Sterimol/B3: 5.18309
  Sterimol/B4: 6.79671  Sterimol/L: 13.7018 
 
 Surface and Volume Properties
  Accessible surface: 495.624  Positive charged surface: 408.166  Negative charged surface: 87.458  Volume: 268.625
  Hydrophobic surface: 440.552  Hydrophilic surface: 55.072
 
 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


MMs03002508
PUBCHEM-ZINC03156242