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PUBCHEM-ZINC05499985

 MMsINC code: MMs03287999
Type: Neutral
Formula: C21H19N3O4
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)CN)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H19N3O4/c1-2-21(27)15-7-17-18-13(6-12-4-3-11(8-22)5-16(12)23-18)9-24(17)19(25)14(15)10-28-20(21)26/h3-7,27H,2,8-10,22H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.08246  SlogP: 1.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031607  Sterimol/B1: 2.1654  Sterimol/B2: 2.43454  Sterimol/B3: 4.11572
  Sterimol/B4: 8.29402  Sterimol/L: 16.3027 
 
 Surface and Volume Properties
  Accessible surface: 604.624  Positive charged surface: 387.99  Negative charged surface: 211.474  Volume: 341
  Hydrophobic surface: 353.356  Hydrophilic surface: 251.268
 
 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


MMs03288000
PUBCHEM-ZINC05499985