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PUBCHEM-ZINC05846593

 MMsINC code: MMs03414010
Type: Neutral
Formula: C21H22N2O4
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NC(=O)CCN(CC)CC)cc1
InChI:   InChI=1/C21H22N2O4/c1-3-23(4-2)12-11-17(25)22-15-9-10-16(24)19-18(15)20(26)13-7-5-6-8-14(13)21(19)27/h5-10,24H,3-4,11-12H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.15937  SlogP: 2.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236811  Sterimol/B1: 2.9776  Sterimol/B2: 3.16062  Sterimol/B3: 3.75095
  Sterimol/B4: 8.58377  Sterimol/L: 17.657 
 
 Surface and Volume Properties
  Accessible surface: 640.796  Positive charged surface: 418.149  Negative charged surface: 222.647  Volume: 347.125
  Hydrophobic surface: 462.023  Hydrophilic surface: 178.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03414011
PUBCHEM-ZINC05846593