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BACHEM-ZINC04899891

 MMsINC code: MMs00485457
Type: Neutral
Formula: C20H32N4O3
SMILES:   O=C(Nc1ccccc1)C(NC(=O)C(NCCC(=O)N)C(C)C)CC(C)C
InChI:   InChI=1/C20H32N4O3/c1-13(2)12-16(19(26)23-15-8-6-5-7-9-15)24-20(27)18(14(3)4)22-11-10-17(21)25/h5-9,13-14,16,18,22H,10-12H2,1-4H3,(H2,21,25)(H,23,26)(H,24,27)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.501 g/mol  logS: -3.97713  SlogP: 1.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071681  Sterimol/B1: 2.24593  Sterimol/B2: 3.13053  Sterimol/B3: 5.39938
  Sterimol/B4: 8.63246  Sterimol/L: 19.5471 
 
 Surface and Volume Properties
  Accessible surface: 703.299  Positive charged surface: 465.132  Negative charged surface: 238.166  Volume: 383.375
  Hydrophobic surface: 462.951  Hydrophilic surface: 240.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.