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ASINEX-ZINC02027866

 MMsINC code: MMs00260908
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC=1c2c(NC(=O)C=1C(=O)NCCN(CC)CC)cccc2
InChI:   InChI=1/C16H21N3O3/c1-3-19(4-2)10-9-17-15(21)13-14(20)11-7-5-6-8-12(11)18-16(13)22/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)(H2,18,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.62374  SlogP: 1.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392952  Sterimol/B1: 2.20702  Sterimol/B2: 2.94941  Sterimol/B3: 3.92893
  Sterimol/B4: 7.31319  Sterimol/L: 17.3956 
 
 Surface and Volume Properties
  Accessible surface: 570.478  Positive charged surface: 375.448  Negative charged surface: 195.03  Volume: 295.125
  Hydrophobic surface: 383.406  Hydrophilic surface: 187.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00260909
ASINEX-ZINC02027866