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PUBCHEM-ZINC05500957

 MMsINC code: MMs03288500
Type: Neutral
Formula: C16H21N3O3
SMILES:   O=C(N1CCCc2c1cccc2)CCC(=O)NNC(=O)CC
InChI:   InChI=1/C16H21N3O3/c1-2-14(20)17-18-15(21)9-10-16(22)19-11-5-7-12-6-3-4-8-13(12)19/h3-4,6,8H,2,5,7,9-11H2,1H3,(H,17,20)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.29665  SlogP: 1.30337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140719  Sterimol/B1: 2.76686  Sterimol/B2: 3.2291  Sterimol/B3: 4.71995
  Sterimol/B4: 5.26878  Sterimol/L: 19.3701 
 
 Surface and Volume Properties
  Accessible surface: 576.558  Positive charged surface: 394.216  Negative charged surface: 182.342  Volume: 290.25
  Hydrophobic surface: 424.072  Hydrophilic surface: 152.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.