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CHEMBLOCK-ZINC04565468

 MMsINC code: MMs00557150
Type: Neutral
Formula: C18H24N2O
SMILES:   Oc1cc2CCC3C4CC\C(=N/N)\C4(CCC3c2cc1)C
InChI:   InChI=1/C18H24N2O/c1-18-9-8-14-13-5-3-12(21)10-11(13)2-4-15(14)16(18)6-7-17(18)20-19/h3,5,10,14-16,21H,2,4,6-9,19H2,1H3/b20-17+/t14-,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -4.29327  SlogP: 3.56297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347284  Sterimol/B1: 2.69824  Sterimol/B2: 4.37416  Sterimol/B3: 4.67088
  Sterimol/B4: 5.63744  Sterimol/L: 12.9202 
 
 Surface and Volume Properties
  Accessible surface: 492.203  Positive charged surface: 343.393  Negative charged surface: 148.81  Volume: 287.5
  Hydrophobic surface: 342.393  Hydrophilic surface: 149.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.