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IBS-ZINC02215085

 MMsINC code: MMs01805319
Type: Neutral
Formula: C23H33N5O2
SMILES:   O(CCCn1c2nc3c(nc2c(C(=O)NC(CCCC(C)C)C)c1N)cccc3)C
InChI:   InChI=1/C23H33N5O2/c1-15(2)9-7-10-16(3)25-23(29)19-20-22(28(21(19)24)13-8-14-30-4)27-18-12-6-5-11-17(18)26-20/h5-6,11-12,15-16H,7-10,13-14,24H2,1-4H3,(H,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.98616  SlogP: 4.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144016  Sterimol/B1: 3.13317  Sterimol/B2: 6.86932  Sterimol/B3: 7.10357
  Sterimol/B4: 7.3016  Sterimol/L: 18.441 
 
 Surface and Volume Properties
  Accessible surface: 749.094  Positive charged surface: 550.183  Negative charged surface: 198.911  Volume: 421.5
  Hydrophobic surface: 576.846  Hydrophilic surface: 172.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.