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ASINEX-ZINC04811382

 MMsINC code: MMs00371953
Type: Neutral
Formula: C19H27N3O4
SMILES:   O=C1N(C(=O)CC1NNC(=O)CCC(O)CCCCC)c1ccccc1
InChI:   InChI=1/C19H27N3O4/c1-2-3-5-10-15(23)11-12-17(24)21-20-16-13-18(25)22(19(16)26)14-8-6-4-7-9-14/h4,6-9,15-16,20,23H,2-3,5,10-13H2,1H3,(H,21,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -3.7247  SlogP: 1.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02269  Sterimol/B1: 2.96455  Sterimol/B2: 3.35287  Sterimol/B3: 3.99156
  Sterimol/B4: 6.15041  Sterimol/L: 22.8593 
 
 Surface and Volume Properties
  Accessible surface: 693.717  Positive charged surface: 456.185  Negative charged surface: 237.533  Volume: 357.125
  Hydrophobic surface: 498.852  Hydrophilic surface: 194.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.