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NCID-ZINC01558082

 MMsINC code: MMs02221157
Type: Neutral
Formula: C22H25N7O6
SMILES:   O=C1N(C)C(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC)=O
)N
InChI:   InChI=1/C22H25N7O6/c1-29-20(32)17-18(28-22(29)23)25-11-14(26-17)10-24-13-6-4-12(5-7-13)19(31)27-15(21(33)35-3)8-9-16(30)34-2/h4-7,11,15,24H,8-10H2,1-3H3,(H,27,31)(H2,23,25,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.485 g/mol  logS: -2.74401  SlogP: 0.6115  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030797  Sterimol/B1: 3.0464  Sterimol/B2: 4.89468  Sterimol/B3: 5.75042
  Sterimol/B4: 7.79658  Sterimol/L: 22.8482 
 
 Surface and Volume Properties
  Accessible surface: 814.414  Positive charged surface: 588.082  Negative charged surface: 226.332  Volume: 433.375
  Hydrophobic surface: 520.094  Hydrophilic surface: 294.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.