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CHEMBLOCK-ZINC00036309

 MMsINC code: MMs00487425
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1cccnc1
InChI:   InChI=1/C18H22N2O2/c1-3-21-16-10-13-7-9-20-18(14-6-5-8-19-12-14)15(13)11-17(16)22-4-2/h5-6,8,10-12,18,20H,3-4,7,9H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.57419  SlogP: 3.20957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993006  Sterimol/B1: 3.43168  Sterimol/B2: 3.91957  Sterimol/B3: 6.21992
  Sterimol/B4: 6.632  Sterimol/L: 14.6324 
 
 Surface and Volume Properties
  Accessible surface: 563.028  Positive charged surface: 436.059  Negative charged surface: 126.969  Volume: 302.375
  Hydrophobic surface: 467.588  Hydrophilic surface: 95.44
 
 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


MMs00487426
CHEMBLOCK-ZINC00036309