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PUBCHEM-ZINC06322660

 MMsINC code: MMs03674638
Type: Neutral
Formula: C20H24N4O6
SMILES:   O1c2cc(OCC(=O)NC(CCCN=C(N)N)C(O)=O)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C20H24N4O6/c21-20(22)23-8-2-5-15(18(26)27)24-17(25)10-29-11-6-7-13-12-3-1-4-14(12)19(28)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,24,25)(H,26,27)(H4,21,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.434 g/mol  logS: -4.4744  SlogP: 0.5449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402232  Sterimol/B1: 3.13278  Sterimol/B2: 5.00854  Sterimol/B3: 6.208
  Sterimol/B4: 6.2351  Sterimol/L: 20.6592 
 
 Surface and Volume Properties
  Accessible surface: 720.387  Positive charged surface: 483.542  Negative charged surface: 236.845  Volume: 375.75
  Hydrophobic surface: 381.069  Hydrophilic surface: 339.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.