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IFLAB-ZINC05250994

 MMsINC code: MMs02082672
Type: Neutral
Formula: C16H18N4O4
SMILES:   O1CCOc2c1cc(NC(=O)C(=O)NCCCn1ccnc1)cc2
InChI:   InChI=1/C16H18N4O4/c21-15(18-4-1-6-20-7-5-17-11-20)16(22)19-12-2-3-13-14(10-12)24-9-8-23-13/h2-3,5,7,10-11H,1,4,6,8-9H2,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.344 g/mol  logS: -2.50348  SlogP: 1.0657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218226  Sterimol/B1: 2.52027  Sterimol/B2: 3.45709  Sterimol/B3: 3.60509
  Sterimol/B4: 6.93642  Sterimol/L: 19.6455 
 
 Surface and Volume Properties
  Accessible surface: 600.943  Positive charged surface: 446.191  Negative charged surface: 154.752  Volume: 303.125
  Hydrophobic surface: 446.21  Hydrophilic surface: 154.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.