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CHEMDIV-ZINC06876642

 MMsINC code: MMs01051709
Type: Neutral
Formula: C21H23N3O4
SMILES:   o1cccc1-c1onc(c1)COCC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O4/c25-21(16-26-15-18-13-20(28-22-18)19-7-4-12-27-19)24-10-8-23(9-11-24)14-17-5-2-1-3-6-17/h1-7,12-13H,8-11,14-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.14419  SlogP: 3.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214327  Sterimol/B1: 2.97173  Sterimol/B2: 3.10253  Sterimol/B3: 3.71414
  Sterimol/B4: 6.20471  Sterimol/L: 22.3086 
 
 Surface and Volume Properties
  Accessible surface: 686.538  Positive charged surface: 434.225  Negative charged surface: 252.313  Volume: 366
  Hydrophobic surface: 598.889  Hydrophilic surface: 87.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01051710
CHEMDIV-ZINC06876642