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ANALYTICONDISCOVERY-ZINC03842156

 MMsINC code: MMs00028923
Type: Neutral
Formula: C23H32N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C1CCCCC1)Cc1cccnc1)C
InChI:   InChI=1/C23H32N4O5/c1-16(28)26-11-12-27(22(30)18-8-4-3-5-9-18)20(15-26)21(29)25-19(23(31)32-2)13-17-7-6-10-24-14-17/h6-7,10,14,18-20H,3-5,8-9,11-13,15H2,1-2H3,(H,25,29)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -2.88639  SlogP: 0.92147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187604  Sterimol/B1: 2.56195  Sterimol/B2: 3.96627  Sterimol/B3: 5.40241
  Sterimol/B4: 12.6618  Sterimol/L: 15.6565 
 
 Surface and Volume Properties
  Accessible surface: 701.346  Positive charged surface: 531.418  Negative charged surface: 169.928  Volume: 427.375
  Hydrophobic surface: 595.888  Hydrophilic surface: 105.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.