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ANALYTICONDISCOVERY-ZINC04277857

 MMsINC code: MMs00035395
Type: Neutral
Formula: C23H33N5O5
SMILES:   O(CC(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1cccnc1)C
InChI:   InChI=1/C23H33N5O5/c1-33-15-20(29)28-11-10-27(23(32)17-8-5-9-25-13-17)14-19(28)22(31)26-18(21(24)30)12-16-6-3-2-4-7-16/h5,8-9,13,16,18-19H,2-4,6-7,10-12,14-15H2,1H3,(H2,24,30)(H,26,31)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.547 g/mol  logS: -3.97911  SlogP: 0.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134153  Sterimol/B1: 2.04818  Sterimol/B2: 3.31628  Sterimol/B3: 5.56489
  Sterimol/B4: 11.303  Sterimol/L: 15.8528 
 
 Surface and Volume Properties
  Accessible surface: 727.08  Positive charged surface: 575.868  Negative charged surface: 151.211  Volume: 434
  Hydrophobic surface: 552.837  Hydrophilic surface: 174.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.