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COMGENEX-ZINC00746864

 MMsINC code: MMs01127202
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(C)(C)C)ccc1N1CCCC1
InChI:   InChI=1/C21H31N3O3/c1-21(2,3)20(26)23-15-8-9-18(24-10-4-5-11-24)17(13-15)19(25)22-14-16-7-6-12-27-16/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,22,25)(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.52058  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858069  Sterimol/B1: 2.52794  Sterimol/B2: 4.27484  Sterimol/B3: 4.53508
  Sterimol/B4: 10.5855  Sterimol/L: 15.3331 
 
 Surface and Volume Properties
  Accessible surface: 685.096  Positive charged surface: 521.06  Negative charged surface: 164.036  Volume: 379.875
  Hydrophobic surface: 556.776  Hydrophilic surface: 128.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.