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CHEMDIV-ZINC06799587

 MMsINC code: MMs01028040
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H24N4O2/c1-11-6-4-7-14(12(11)2)18-16(22)10-21-17(23)15-8-5-9-20(15)13(3)19-21/h5,8-9,11-12,14H,4,6-7,10H2,1-3H3,(H,18,22)/t11-,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -3.02607  SlogP: 2.0663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540032  Sterimol/B1: 2.31188  Sterimol/B2: 3.48665  Sterimol/B3: 3.62216
  Sterimol/B4: 7.22743  Sterimol/L: 16.5081 
 
 Surface and Volume Properties
  Accessible surface: 570.165  Positive charged surface: 372.897  Negative charged surface: 197.268  Volume: 314.25
  Hydrophobic surface: 427.365  Hydrophilic surface: 142.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.