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LOPAC-ZINC04475250

 MMsINC code: MMs02126343
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)=86.7413 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: 0.0463334  Sterimol/B1: 2.65556  Sterimol/B2: 4.74837  Sterimol/B3: 4.93928
  Sterimol/B4: 6.00947  Sterimol/L: 18.7583 
 
 Surface and Volume Properties
  Accessible surface: 663.394  Positive charged surface: 474.46  Negative charged surface: 184.771  Volume: 392.375
  Hydrophobic surface: 510.723  Hydrophilic surface: 152.671
 
 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


MMs02126344
LOPAC-ZINC04475250