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NIH-ZINC04373740

 MMsINC code: MMs02534722
Type: Neutral
Formula: C21H32N2O4
SMILES:   O(C)c1ccc(cc1)C1(O)CC2N(C(C1)CC2)CC(=O)NCCCOCC
InChI:   InChI=1/C21H32N2O4/c1-3-27-12-4-11-22-20(24)15-23-17-7-8-18(23)14-21(25,13-17)16-5-9-19(26-2)10-6-16/h5-6,9-10,17-18,25H,3-4,7-8,11-15H2,1-2H3,(H,22,24)/t17-,18+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=345.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -3.05312  SlogP: 2.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496086  Sterimol/B1: 3.91852  Sterimol/B2: 4.1173  Sterimol/B3: 4.33005
  Sterimol/B4: 6.35994  Sterimol/L: 21.5907 
 
 Surface and Volume Properties
  Accessible surface: 671.791  Positive charged surface: 532.521  Negative charged surface: 139.27  Volume: 370.75
  Hydrophobic surface: 548.479  Hydrophilic surface: 123.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02534723
NIH-ZINC04373740