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IBS-ZINC05215860

 MMsINC code: MMs01931978
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccccc1C1N(CCC2(O)C1CCCC2)CC(=O)NCCC
InChI:   InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-7-6-9-17(21)20(23)16-8-4-5-10-18(16)26-2/h4-5,8,10,17,20,25H,3,6-7,9,11-15H2,1-2H3,(H,22,24)/t17-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=277.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -3.50203  SlogP: 2.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133001  Sterimol/B1: 3.81908  Sterimol/B2: 4.29298  Sterimol/B3: 5.23864
  Sterimol/B4: 6.88898  Sterimol/L: 16.9618 
 
 Surface and Volume Properties
  Accessible surface: 623.75  Positive charged surface: 499.086  Negative charged surface: 124.664  Volume: 363.125
  Hydrophobic surface: 543.249  Hydrophilic surface: 80.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01931979
IBS-ZINC05215860