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IBS-ZINC00626102

 MMsINC code: MMs01755671
Type: Neutral
Formula: C23H31N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NC1CCCCC1)N(C)C(=O)NC2=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H31N5O4/c1-3-15-9-11-18(12-10-15)32-14-17(29)13-28-19-20(27(2)23(31)26-21(19)30)25-22(28)24-16-7-5-4-6-8-16/h9-12,16-17,29H,3-8,13-14H2,1-2H3,(H,24,25)(H,26,30,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.532 g/mol  logS: -5.29498  SlogP: 3.19597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430153  Sterimol/B1: 3.31897  Sterimol/B2: 4.28241  Sterimol/B3: 4.6813
  Sterimol/B4: 9.27701  Sterimol/L: 19.2324 
 
 Surface and Volume Properties
  Accessible surface: 753.933  Positive charged surface: 543.665  Negative charged surface: 210.268  Volume: 423.5
  Hydrophobic surface: 563.599  Hydrophilic surface: 190.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.