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PUBCHEM-ZINC02558223

 MMsINC code: MMs02900723
Type: Neutral
Formula: C19H24N4O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(N(C)C)c(cc3C=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C19H24N4O6/c1-9-4-10-5-11-17(20-19(29)21-18(11)28)23(13(10)6-12(9)22(2)3)7-14(25)16(27)15(26)8-24/h4-6,14-16,24-27H,7-8H2,1-3H3,(H,21,28,29)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -2.25596  SlogP: -1.01228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903888  Sterimol/B1: 2.4507  Sterimol/B2: 4.49171  Sterimol/B3: 4.5683
  Sterimol/B4: 9.13181  Sterimol/L: 15.0641 
 
 Surface and Volume Properties
  Accessible surface: 616.296  Positive charged surface: 429.265  Negative charged surface: 187.03  Volume: 360.875
  Hydrophobic surface: 344.762  Hydrophilic surface: 271.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.