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LOPAC-ZINC03873168

 MMsINC code: MMs02125996
Type: Neutral
Formula: C23H32N2O3
SMILES:   O(C(=O)C1CC2C(N(C1)C)Cc1c3c2cccc3n(c1)C(C)C)C(C(O)C)C
InChI:   InChI=1/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14-,15+,17-,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -3.1817  SlogP: 3.59017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054554  Sterimol/B1: 2.79211  Sterimol/B2: 4.99357  Sterimol/B3: 5.40516
  Sterimol/B4: 5.8253  Sterimol/L: 19.5698 
 
 Surface and Volume Properties
  Accessible surface: 671.731  Positive charged surface: 480.606  Negative charged surface: 186.962  Volume: 391.75
  Hydrophobic surface: 514.696  Hydrophilic surface: 157.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02125997
LOPAC-ZINC03873168