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PUBCHEM-ZINC03644391

 MMsINC code: MMs03032429
Type: Neutral
Formula: C16H22N4O4
SMILES:   O=C(NC(=O)CNCCc1ccccc1)C(NC(=O)C)CC(=O)N
InChI:   InChI=1/C16H22N4O4/c1-11(21)19-13(9-14(17)22)16(24)20-15(23)10-18-8-7-12-5-3-2-4-6-12/h2-6,13,18H,7-10H2,1H3,(H2,17,22)(H,19,21)(H,20,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -2.08714  SlogP: -1.15843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311273  Sterimol/B1: 2.20576  Sterimol/B2: 3.16424  Sterimol/B3: 3.85193
  Sterimol/B4: 8.02828  Sterimol/L: 19.5017 
 
 Surface and Volume Properties
  Accessible surface: 636.259  Positive charged surface: 411.176  Negative charged surface: 225.084  Volume: 319.75
  Hydrophobic surface: 403.8  Hydrophilic surface: 232.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.