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NCID-ZINC01719593

 MMsINC code: MMs02344725
Type: Neutral
Formula: C22H29N7O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1nc2nc(N)cc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C22H29N7O2/c1-4-28(5-2)12-6-7-15(3)25-18-13-20(23)27-22-21(18)24-14-19(26-22)16-8-10-17(11-9-16)29(30)31/h8-11,13-15H,4-7,12H2,1-3H3,(H3,23,25,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.521 g/mol  logS: -5.43263  SlogP: 4.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973806  Sterimol/B1: 2.31114  Sterimol/B2: 3.46327  Sterimol/B3: 6.3427
  Sterimol/B4: 10.3342  Sterimol/L: 19.433 
 
 Surface and Volume Properties
  Accessible surface: 750.966  Positive charged surface: 488.377  Negative charged surface: 257.339  Volume: 412.625
  Hydrophobic surface: 466.502  Hydrophilic surface: 284.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02344726
NCID-ZINC01719593