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ANALYTICONDISCOVERY-ZINC04260950

 MMsINC code: MMs00034907
Type: Neutral
Formula: C21H20N4O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)c2ccccc2)C1
InChI:   InChI=1/C21H20N4O3/c26-21(15-9-5-2-6-10-15)22-17-12-27-20-18(13-28-19(17)20)25-11-16(23-24-25)14-7-3-1-4-8-14/h1-11,17-20H,12-13H2,(H,22,26)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=106.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.1538  SlogP: 2.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438228  Sterimol/B1: 2.68496  Sterimol/B2: 3.61314  Sterimol/B3: 3.62139
  Sterimol/B4: 7.84566  Sterimol/L: 19.4621 
 
 Surface and Volume Properties
  Accessible surface: 654.931  Positive charged surface: 376.301  Negative charged surface: 278.631  Volume: 351.5
  Hydrophobic surface: 537.442  Hydrophilic surface: 117.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.