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ANALYTICONDISCOVERY-ZINC05414707

 MMsINC code: MMs00037010
Type: Neutral
Formula: C21H23N7O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cncnc1)C(=O)c1cccnc1
InChI:   InChI=1/C21H23N7O4/c29-18-16(4-2-6-25-18)26-19(30)17-12-27(20(31)15-10-23-13-24-11-15)7-8-28(17)21(32)14-3-1-5-22-9-14/h1,3,5,9-11,13,16-17H,2,4,6-8,12H2,(H,25,29)(H,26,30)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.46 g/mol  logS: -1.95058  SlogP: -0.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070947  Sterimol/B1: 2.88989  Sterimol/B2: 3.04243  Sterimol/B3: 4.75376
  Sterimol/B4: 10.3627  Sterimol/L: 17.9599 
 
 Surface and Volume Properties
  Accessible surface: 659.506  Positive charged surface: 477.805  Negative charged surface: 181.701  Volume: 386.375
  Hydrophobic surface: 439.695  Hydrophilic surface: 219.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.