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PUBCHEM-ZINC01325389

 MMsINC code: MMs02796974
Type: Neutral
Formula: C21H29N3O4
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)C1CC1
InChI:   InChI=1/C21H29N3O4/c1-14(25)22-19(13-15-3-7-18(28-2)8-4-15)20(26)23-17-9-11-24(12-10-17)21(27)16-5-6-16/h3-4,7-8,16-17,19H,5-6,9-13H2,1-2H3,(H,22,25)(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -2.75061  SlogP: 1.25957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658055  Sterimol/B1: 2.20945  Sterimol/B2: 3.38653  Sterimol/B3: 5.20932
  Sterimol/B4: 8.62916  Sterimol/L: 20.6613 
 
 Surface and Volume Properties
  Accessible surface: 689.291  Positive charged surface: 491.18  Negative charged surface: 198.111  Volume: 384
  Hydrophobic surface: 546.837  Hydrophilic surface: 142.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.