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COMGENEX-ZINC06869597

 MMsINC code: MMs01217958
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(N(C(=O)C(C)C)C12CCC(CC2)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H32N2O3/c1-15(2)21(26)24-19(14-27-22(24)12-10-16(3)11-13-22)20(25)23-17(4)18-8-6-5-7-9-18/h5-9,15-17,19H,10-14H2,1-4H3,(H,23,25)/t16-,17-,19+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.6695  SlogP: 3.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905882  Sterimol/B1: 3.67114  Sterimol/B2: 4.10385  Sterimol/B3: 4.13034
  Sterimol/B4: 5.88419  Sterimol/L: 18.1098 
 
 Surface and Volume Properties
  Accessible surface: 627.587  Positive charged surface: 435.847  Negative charged surface: 191.739  Volume: 379.125
  Hydrophobic surface: 526.419  Hydrophilic surface: 101.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.