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CHEMBLOCK-ZINC00036310

 MMsINC code: MMs00487427
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5103 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: 0.100964  Sterimol/B1: 3.35754  Sterimol/B2: 4.01011  Sterimol/B3: 6.38046
  Sterimol/B4: 6.50315  Sterimol/L: 14.6987 
 
 Surface and Volume Properties
  Accessible surface: 562.553  Positive charged surface: 428.138  Negative charged surface: 134.414  Volume: 304.875
  Hydrophobic surface: 472.253  Hydrophilic surface: 90.3
 
 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


MMs00487428
CHEMBLOCK-ZINC00036310