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PUBCHEM-ZINC05115301

 MMsINC code: MMs03203347
Type: Neutral
Formula: C22H28N4O4
SMILES:   Oc1c2c(ccc1O)C(=O)c1c(C2=O)c(NCCN(C)C)ccc1NCCN(C)C
InChI:   InChI=1/C22H28N4O4/c1-25(2)11-9-23-14-6-7-15(24-10-12-26(3)4)19-18(14)20(28)13-5-8-16(27)21(29)17(13)22(19)30/h5-8,23-24,27,29H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -2.5498  SlogP: 1.8202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245485  Sterimol/B1: 2.5061  Sterimol/B2: 3.01883  Sterimol/B3: 3.7068
  Sterimol/B4: 11.878  Sterimol/L: 18.3279 
 
 Surface and Volume Properties
  Accessible surface: 713.542  Positive charged surface: 577.387  Negative charged surface: 136.155  Volume: 398.375
  Hydrophobic surface: 552.679  Hydrophilic surface: 160.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03203348
PUBCHEM-ZINC05115301