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ENAMINE-ZINC03235021

 MMsINC code: MMs01321228
Type: Neutral
Formula: C18H26N2O2
SMILES:   Oc1ccccc1C(=O)NNC=1CCC(CC=1)C(CC)(C)C
InChI:   InChI=1/C18H26N2O2/c1-4-18(2,3)13-9-11-14(12-10-13)19-20-17(22)15-7-5-6-8-16(15)21/h5-8,11,13,19,21H,4,9-10,12H2,1-3H3,(H,20,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -4.64349  SlogP: 3.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033325  Sterimol/B1: 2.82641  Sterimol/B2: 2.83846  Sterimol/B3: 3.93387
  Sterimol/B4: 6.55252  Sterimol/L: 17.4901 
 
 Surface and Volume Properties
  Accessible surface: 562.265  Positive charged surface: 357.459  Negative charged surface: 204.806  Volume: 314.875
  Hydrophobic surface: 397.548  Hydrophilic surface: 164.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.