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PUBCHEM-ZINC03632822

 MMsINC code: MMs03028328
Type: Neutral
Formula: C24H30N2O3
SMILES:   Oc1ccc2n(c(C)c(c2c1CN(CC)CC)C(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3/c1-6-25(7-2)15-19-21(27)14-13-20-23(19)22(24(28)29-8-3)17(5)26(20)18-11-9-16(4)10-12-18/h9-14,27H,6-8,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.05282  SlogP: 5.23784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123992  Sterimol/B1: 2.38828  Sterimol/B2: 3.97236  Sterimol/B3: 6.94609
  Sterimol/B4: 7.94762  Sterimol/L: 17.4586 
 
 Surface and Volume Properties
  Accessible surface: 680.705  Positive charged surface: 447.317  Negative charged surface: 230.792  Volume: 403.5
  Hydrophobic surface: 552.795  Hydrophilic surface: 127.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03028329
PUBCHEM-ZINC03632822