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BACHEM-ZINC01730680

 MMsINC code: MMs00482586
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C(NC(CCCNC(N)=N)C(=O)Nc1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -6.1294  SlogP: 2.84017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316552  Sterimol/B1: 2.40295  Sterimol/B2: 2.92594  Sterimol/B3: 4.02154
  Sterimol/B4: 11.6242  Sterimol/L: 19.2378 
 
 Surface and Volume Properties
  Accessible surface: 721.649  Positive charged surface: 432.457  Negative charged surface: 278.741  Volume: 393.125
  Hydrophobic surface: 518.009  Hydrophilic surface: 203.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs00482587
BACHEM-ZINC01730680