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ANALYTICONDISCOVERY-ZINC04270564

 MMsINC code: MMs00034958
Type: Neutral
Formula: C22H21N5O5
SMILES:   O1C2C(OCC2n2nnnc2-c2cc3OCOc3cc2)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C22H21N5O5/c1-12-2-4-13(5-3-12)22(28)23-15-9-29-20-16(10-30-19(15)20)27-21(24-25-26-27)14-6-7-17-18(8-14)32-11-31-17/h2-8,15-16,19-20H,9-11H2,1H3,(H,23,28)/t15-,16-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=125.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.44 g/mol  logS: -4.86758  SlogP: 1.61002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414267  Sterimol/B1: 2.39657  Sterimol/B2: 5.55417  Sterimol/B3: 5.62788
  Sterimol/B4: 6.01526  Sterimol/L: 20.5806 
 
 Surface and Volume Properties
  Accessible surface: 693.782  Positive charged surface: 421.532  Negative charged surface: 239.149  Volume: 385.875
  Hydrophobic surface: 544.142  Hydrophilic surface: 149.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.