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COMGENEX-ZINC04562259

 MMsINC code: MMs01146753
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCCN(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H26N4O3/c1-25(2)14-13-23-22(27)21-15-20(16-5-9-18(28-3)10-6-16)24-26(21)17-7-11-19(29-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.23167  SlogP: 2.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299627  Sterimol/B1: 2.06754  Sterimol/B2: 2.45888  Sterimol/B3: 3.85367
  Sterimol/B4: 14.7119  Sterimol/L: 18.3017 
 
 Surface and Volume Properties
  Accessible surface: 715.687  Positive charged surface: 538.203  Negative charged surface: 177.483  Volume: 393.25
  Hydrophobic surface: 641.559  Hydrophilic surface: 74.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01146754
COMGENEX-ZINC04562259