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MDPI-ZINC01719205

 MMsINC code: MMs02176052
Type: Ionized
Formula: C24H34N2O4+2
SMILES:   O(c1c2c(cc(OC)c1O)CC[NH+](C)C2C)c1cc2c(cc1OC)CC[NH+](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/p+2/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.62268  SlogP: 1.65624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235601  Sterimol/B1: 2.16047  Sterimol/B2: 5.43074  Sterimol/B3: 7.45616
  Sterimol/B4: 7.51514  Sterimol/L: 15.1504 
 
 Surface and Volume Properties
  Accessible surface: 710.693  Positive charged surface: 618.189  Negative charged surface: 92.5042  Volume: 421.875
  Hydrophobic surface: 572.403  Hydrophilic surface: 138.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02176051
MDPI-ZINC01719205