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CHEMBRIDGE-ZINC00239745

 MMsINC code: MMs00597545
Type: Neutral
Formula: C18H22N2O
SMILES:   O=C(N1CCN(CC1)C(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H22N2O/c1-14(2)19-10-12-20(13-11-19)18(21)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -4.00405  SlogP: 3.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12469  Sterimol/B1: 2.23353  Sterimol/B2: 3.70564  Sterimol/B3: 5.61364
  Sterimol/B4: 6.03925  Sterimol/L: 14.7605 
 
 Surface and Volume Properties
  Accessible surface: 521.588  Positive charged surface: 347.239  Negative charged surface: 165.59  Volume: 292.25
  Hydrophobic surface: 457.602  Hydrophilic surface: 63.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00597546
CHEMBRIDGE-ZINC00239745