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CHEMBRIDGE-ZINC04839665

 MMsINC code: MMs00797291
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1ccc(NC(=O)NCCN2CCN(CC2)c2ccc(cc2)C(OC)=O)cc1
InChI:   InChI=1/C22H28N4O4/c1-29-20-9-5-18(6-10-20)24-22(28)23-11-12-25-13-15-26(16-14-25)19-7-3-17(4-8-19)21(27)30-2/h3-10H,11-16H2,1-2H3,(H2,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.62878  SlogP: 2.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237749  Sterimol/B1: 2.46333  Sterimol/B2: 3.51221  Sterimol/B3: 3.75155
  Sterimol/B4: 6.25593  Sterimol/L: 25.9451 
 
 Surface and Volume Properties
  Accessible surface: 736.064  Positive charged surface: 558.108  Negative charged surface: 177.956  Volume: 400.375
  Hydrophobic surface: 604.514  Hydrophilic surface: 131.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00797292
CHEMBRIDGE-ZINC04839665