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PUBCHEM-ZINC05503851

 MMsINC code: MMs03290492
Type: Neutral
Formula: C20H23N5O4
SMILES:   OC1(Cc2n[nH]c(c2C(C1C(=O)C)c1cc2[nH]c(nc2cc1)NC(OC)=O)C)C
InChI:   InChI=1/C20H23N5O4/c1-9-15-14(25-24-9)8-20(3,28)17(10(2)26)16(15)11-5-6-12-13(7-11)22-18(21-12)23-19(27)29-4/h5-7,16-17,28H,8H2,1-4H3,(H,24,25)(H2,21,22,23,27)/t16-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.435 g/mol  logS: -3.6688  SlogP: 2.41689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116994  Sterimol/B1: 2.43985  Sterimol/B2: 3.32101  Sterimol/B3: 5.12175
  Sterimol/B4: 7.8867  Sterimol/L: 17.8622 
 
 Surface and Volume Properties
  Accessible surface: 620.006  Positive charged surface: 444.688  Negative charged surface: 175.318  Volume: 359
  Hydrophobic surface: 375.766  Hydrophilic surface: 244.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.