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ENAMINE-ZINC07191817

 MMsINC code: MMs01724279
Type: Tautomer
Formula: C20H31N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C20H31N3O3/c1-4-16(3)18(19(24)23-13-11-22(5-2)12-14-23)21-20(25)26-15-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,21,25)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -3.29432  SlogP: 2.758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662499  Sterimol/B1: 2.13675  Sterimol/B2: 3.82316  Sterimol/B3: 4.06992
  Sterimol/B4: 8.71807  Sterimol/L: 20.1063 
 
 Surface and Volume Properties
  Accessible surface: 668.863  Positive charged surface: 473.867  Negative charged surface: 194.997  Volume: 370.875
  Hydrophobic surface: 535.284  Hydrophilic surface: 133.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01724278
ENAMINE-ZINC07191817