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PUBCHEM-ZINC03062389

 MMsINC code: MMs02988342
Type: Neutral
Formula: C19H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N(C)C)N(C)C(=O)NC2=O)c1ccc(cc1)CC
InChI:   InChI=1/C19H25N5O4/c1-5-12-6-8-14(9-7-12)28-11-13(25)10-24-15-16(20-18(24)22(2)3)23(4)19(27)21-17(15)26/h6-9,13,25H,5,10-11H2,1-4H3,(H,21,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -3.95479  SlogP: 1.51737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490439  Sterimol/B1: 3.61278  Sterimol/B2: 4.03272  Sterimol/B3: 5.09711
  Sterimol/B4: 6.23822  Sterimol/L: 19.7606 
 
 Surface and Volume Properties
  Accessible surface: 672.568  Positive charged surface: 502.387  Negative charged surface: 170.181  Volume: 366.875
  Hydrophobic surface: 489.977  Hydrophilic surface: 182.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.