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NCID-ZINC05663026

 MMsINC code: MMs02483987
Type: Neutral
Formula: C16H23N5O4
SMILES:   O=C(NCc1ccccc1)C(NC(=O)C)CCCNC(=O)N(N=O)C
InChI:   InChI=1/C16H23N5O4/c1-12(22)19-14(9-6-10-17-16(24)21(2)20-25)15(23)18-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,17,24)(H,18,23)(H,19,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -2.56162  SlogP: 1.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054809  Sterimol/B1: 2.11372  Sterimol/B2: 3.14626  Sterimol/B3: 4.06745
  Sterimol/B4: 10.1301  Sterimol/L: 18.0842 
 
 Surface and Volume Properties
  Accessible surface: 654.15  Positive charged surface: 418.265  Negative charged surface: 235.885  Volume: 331
  Hydrophobic surface: 527.326  Hydrophilic surface: 126.824
 
 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.