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COMGENEX-ZINC04379372

 MMsINC code: MMs01135019
Type: Neutral
Formula: C22H32N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)COC)c1ccccc1)CC(=O)NC(CC)C
InChI:   InChI=1/C22H32N4O4/c1-4-17(2)23-19(27)14-25-16-26(18-8-6-5-7-9-18)22(21(25)29)10-12-24(13-11-22)20(28)15-30-3/h5-9,17H,4,10-16H2,1-3H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.02357  SlogP: 1.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721915  Sterimol/B1: 3.48453  Sterimol/B2: 3.6506  Sterimol/B3: 4.29817
  Sterimol/B4: 10.267  Sterimol/L: 18.0678 
 
 Surface and Volume Properties
  Accessible surface: 707.454  Positive charged surface: 513.382  Negative charged surface: 194.072  Volume: 408.5
  Hydrophobic surface: 563.286  Hydrophilic surface: 144.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.