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IBS-ZINC02423780

 MMsINC code: MMs01859387
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCCC1Cn1c2N=CN(CCCCCC)C(=O)c2c2nc3c(nc12)cccc3
InChI:   InChI=1/C23H27N5O2/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -6.22419  SlogP: 4.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037577  Sterimol/B1: 2.35774  Sterimol/B2: 4.60978  Sterimol/B3: 6.27224
  Sterimol/B4: 7.55513  Sterimol/L: 19.6077 
 
 Surface and Volume Properties
  Accessible surface: 724.329  Positive charged surface: 536.584  Negative charged surface: 187.745  Volume: 397.375
  Hydrophobic surface: 602.028  Hydrophilic surface: 122.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.