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CHEMBRIDGE-ZINC04867135

 MMsINC code: MMs00805653
Type: Neutral
Formula: C22H28N4O3
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)CCNC(=O)c1ccncc1
InChI:   InChI=1/C22H28N4O3/c1-17(2)29-20-5-3-19(4-6-20)22(28)26-15-13-25(14-16-26)12-11-24-21(27)18-7-9-23-10-8-18/h3-10,17H,11-16H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -2.85888  SlogP: 2.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342779  Sterimol/B1: 2.35441  Sterimol/B2: 3.26263  Sterimol/B3: 3.82272
  Sterimol/B4: 9.25358  Sterimol/L: 20.8221 
 
 Surface and Volume Properties
  Accessible surface: 718.184  Positive charged surface: 519.737  Negative charged surface: 198.448  Volume: 388.375
  Hydrophobic surface: 576.783  Hydrophilic surface: 141.401
 
 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


MMs00805654
CHEMBRIDGE-ZINC04867135