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IBS-ZINC02414707

 MMsINC code: MMs01856409
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCCC1Cn1c2nc3c(nc2nc1-c1cc(OC)c(OC)c(OC)c1)cccc3
InChI:   InChI=1/C23H24N4O4/c1-28-18-11-14(12-19(29-2)20(18)30-3)22-26-21-23(27(22)13-15-7-6-10-31-15)25-17-9-5-4-8-16(17)24-21/h4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -7.00373  SlogP: 4.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406566  Sterimol/B1: 2.81141  Sterimol/B2: 3.94998  Sterimol/B3: 4.06609
  Sterimol/B4: 9.40272  Sterimol/L: 18.0797 
 
 Surface and Volume Properties
  Accessible surface: 675.64  Positive charged surface: 523.816  Negative charged surface: 151.824  Volume: 393.875
  Hydrophobic surface: 593.828  Hydrophilic surface: 81.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: no related molecules available.