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IBS-ZINC02269162

 MMsINC code: MMs01819621
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CCCn1c2nc3c(nc2c(C(=O)NCCc2ccccc2)c1N)cccc3)C
InChI:   InChI=1/C23H25N5O2/c1-30-15-7-14-28-21(24)19(23(29)25-13-12-16-8-3-2-4-9-16)20-22(28)27-18-11-6-5-10-17(18)26-20/h2-6,8-11H,7,12-15,24H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.89846  SlogP: 3.44207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470267  Sterimol/B1: 2.29542  Sterimol/B2: 2.48639  Sterimol/B3: 5.66201
  Sterimol/B4: 12.3983  Sterimol/L: 19.8068 
 
 Surface and Volume Properties
  Accessible surface: 741.867  Positive charged surface: 498.83  Negative charged surface: 243.037  Volume: 395.375
  Hydrophobic surface: 605.872  Hydrophilic surface: 135.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.