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COMGENEX-ZINC04423739

 MMsINC code: MMs01138956
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1C(CN(CC1C)c1nc(nc2c1CN(CC2)C(=O)Nc1cc(OC)ccc1)C)C
InChI:   InChI=1/C22H29N5O3/c1-14-11-27(12-15(2)30-14)21-19-13-26(9-8-20(19)23-16(3)24-21)22(28)25-17-6-5-7-18(10-17)29-4/h5-7,10,14-15H,8-9,11-13H2,1-4H3,(H,25,28)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.55699  SlogP: 3.26379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10464  Sterimol/B1: 2.77578  Sterimol/B2: 3.93551  Sterimol/B3: 5.93145
  Sterimol/B4: 8.85413  Sterimol/L: 17.2218 
 
 Surface and Volume Properties
  Accessible surface: 702.637  Positive charged surface: 519.864  Negative charged surface: 182.773  Volume: 399.25
  Hydrophobic surface: 580.715  Hydrophilic surface: 121.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.