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PUBCHEM-ZINC06320300

 MMsINC code: MMs03671356
Type: Neutral
Formula: C19H22N4O5
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO
InChI:   InChI=1/C19H22N4O5/c1-12-8-23(19(28)21-17(12)26)10-16(25)20-15(11-24)18(27)22-7-6-13-4-2-3-5-14(13)9-22/h2-5,8,15,24H,6-7,9-11H2,1H3,(H,20,25)(H,21,26,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -2.31239  SlogP: -0.22963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995889  Sterimol/B1: 2.15106  Sterimol/B2: 3.04217  Sterimol/B3: 5.04299
  Sterimol/B4: 7.91228  Sterimol/L: 17.2979 
 
 Surface and Volume Properties
  Accessible surface: 644.774  Positive charged surface: 413.113  Negative charged surface: 231.661  Volume: 349.5
  Hydrophobic surface: 420.481  Hydrophilic surface: 224.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.