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MDPI-ZINC01719205

 MMsINC code: MMs02176051
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(c1c2c(cc(OC)c1O)CCN(C)C2C)c1cc2c(cc1OC)CCN(C)C2C
InChI:   InChI=1/C24H32N2O4/c1-14-18-13-20(19(28-5)11-16(18)7-9-25(14)3)30-24-22-15(2)26(4)10-8-17(22)12-21(29-6)23(24)27/h11-15,27H,7-10H2,1-6H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -3.67146  SlogP: 4.49044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344671  Sterimol/B1: 3.46775  Sterimol/B2: 3.57155  Sterimol/B3: 6.74821
  Sterimol/B4: 8.46873  Sterimol/L: 13.8802 
 
 Surface and Volume Properties
  Accessible surface: 670.131  Positive charged surface: 565.952  Negative charged surface: 104.179  Volume: 407.625
  Hydrophobic surface: 584.793  Hydrophilic surface: 85.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02176052
MDPI-ZINC01719205