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IBS-ZINC05207663

MMsINC code: MMs01930607

Type: Neutral
Formula: C21H26N6O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C21H26N6O/c1-16(28)23-17-6-7-19-18(15-17)24-21(25(19)2)8-10-26-11-13-27(14-12-26)20-5-3-4-9-22-20/h3-7,9,15H,8,10-14H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -2.59649  SlogP: 2.65057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281167  Sterimol/B1: 2.44703  Sterimol/B2: 3.08093  Sterimol/B3: 3.60485
  Sterimol/B4: 7.94017  Sterimol/L: 22.1086 
 
 Surface and Volume Properties
  Accessible surface: 684.078  Positive charged surface: 509.765  Negative charged surface: 174.314  Volume: 374.125
  Hydrophobic surface: 585.114  Hydrophilic surface: 98.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01930608
IBS-ZINC05207663