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MDPI-ZINC03847302

 MMsINC code: MMs02180777
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1cc2c(c(-c3c4c(cc(OC)c3O)CCN(C4)C)c1O)C(N(CC2)C)C
InChI:   InChI=1/C23H30N2O4/c1-13-19-15(7-9-25(13)3)11-18(29-5)23(27)21(19)20-16-12-24(2)8-6-14(16)10-17(28-4)22(20)26/h10-11,13,26-27H,6-9,12H2,1-5H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.62597  SlogP: 3.68064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464473  Sterimol/B1: 3.63433  Sterimol/B2: 5.1826  Sterimol/B3: 5.32839
  Sterimol/B4: 7.32746  Sterimol/L: 13.5542 
 
 Surface and Volume Properties
  Accessible surface: 638.775  Positive charged surface: 542.744  Negative charged surface: 96.0315  Volume: 389.75
  Hydrophobic surface: 536.077  Hydrophilic surface: 102.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02180778
MDPI-ZINC03847302