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NCID-ZINC01608586

 MMsINC code: MMs02260013
Type: Tautomer
Formula: C22H31N7
SMILES:   n1c(cc(nc1NCCCN(CC)CC)Nc1cc2c(nc(cc2N)C)cc1)C
InChI:   InChI=1/C22H31N7/c1-5-29(6-2)11-7-10-24-22-26-16(4)13-21(28-22)27-17-8-9-20-18(14-17)19(23)12-15(3)25-20/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,23,25)(H2,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.539 g/mol  logS: -4.3078  SlogP: 4.11124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392794  Sterimol/B1: 2.14548  Sterimol/B2: 5.32421  Sterimol/B3: 5.80733
  Sterimol/B4: 8.41254  Sterimol/L: 19.0179 
 
 Surface and Volume Properties
  Accessible surface: 748.399  Positive charged surface: 549.403  Negative charged surface: 193.85  Volume: 406.875
  Hydrophobic surface: 570.357  Hydrophilic surface: 178.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02260012
NCID-ZINC01608586