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PUBCHEM-ZINC04102219

 MMsINC code: MMs03091712
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(=O)C)C1C23C(Nc4c2cccc4)C2N4C(C1C(C2)\C(=C/C)\C4O)C3
InChI:   InChI=1/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17+,18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=279.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.77387  SlogP: 2.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11967  Sterimol/B1: 3.45161  Sterimol/B2: 4.06718  Sterimol/B3: 5.67125
  Sterimol/B4: 5.98841  Sterimol/L: 15.0138 
 
 Surface and Volume Properties
  Accessible surface: 562.568  Positive charged surface: 372.692  Negative charged surface: 189.876  Volume: 334.5
  Hydrophobic surface: 451.462  Hydrophilic surface: 111.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.