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AURORAFEINCHEMIE-ZINC04062675

 MMsINC code: MMs00465047
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCC
InChI:   InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/t18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.628 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: 0.103079  Sterimol/B1: 3.49478  Sterimol/B2: 3.88334  Sterimol/B3: 4.11998
  Sterimol/B4: 9.68192  Sterimol/L: 16.1852 
 
 Surface and Volume Properties
  Accessible surface: 630.25  Positive charged surface: 490.286  Negative charged surface: 139.964  Volume: 366.625
  Hydrophobic surface: 526.001  Hydrophilic surface: 104.249
 
 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


MMs00465048
AURORAFEINCHEMIE-ZINC04062675