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ENAMINE-ZINC02616589

 MMsINC code: MMs01252789
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(CC(O)CNCc1cccnc1)c1ccccc1C(C)C
InChI:   InChI=1/C18H24N2O2/c1-14(2)17-7-3-4-8-18(17)22-13-16(21)12-20-11-15-6-5-9-19-10-15/h3-10,14,16,20-21H,11-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.70033  SlogP: 3.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514338  Sterimol/B1: 2.3746  Sterimol/B2: 2.72183  Sterimol/B3: 4.88544
  Sterimol/B4: 7.30059  Sterimol/L: 18.0399 
 
 Surface and Volume Properties
  Accessible surface: 608.083  Positive charged surface: 433.462  Negative charged surface: 174.621  Volume: 317.25
  Hydrophobic surface: 494.046  Hydrophilic surface: 114.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01252790
ENAMINE-ZINC02616589