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COMGENEX-ZINC06688294

 MMsINC code: MMs01183225
Type: Neutral
Formula: C20H26N4O5
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1N(CCC1)C(=O)C)CCN1CCNC1=O
InChI:   InChI=1/C20H26N4O5/c1-14(25)24-7-2-3-16(24)19(26)23(10-9-22-8-6-21-20(22)27)12-15-4-5-17-18(11-15)29-13-28-17/h4-5,11,16H,2-3,6-10,12-13H2,1H3,(H,21,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -2.06308  SlogP: 1.0464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160683  Sterimol/B1: 2.49359  Sterimol/B2: 3.22097  Sterimol/B3: 6.72653
  Sterimol/B4: 9.39935  Sterimol/L: 14.8067 
 
 Surface and Volume Properties
  Accessible surface: 655.6  Positive charged surface: 482.018  Negative charged surface: 173.582  Volume: 374.75
  Hydrophobic surface: 483.891  Hydrophilic surface: 171.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.