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ENAMINE-ZINC06541862

 MMsINC code: MMs01669418
Type: Neutral
Formula: C20H29N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C20H29N3O4/c1-3-14(2)17(19(25)23-11-9-16(10-12-23)18(21)24)22-20(26)27-13-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H2,21,24)(H,22,26)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.5078  SlogP: 2.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901509  Sterimol/B1: 2.47584  Sterimol/B2: 2.7393  Sterimol/B3: 5.67659
  Sterimol/B4: 7.4971  Sterimol/L: 19.3489 
 
 Surface and Volume Properties
  Accessible surface: 647.573  Positive charged surface: 433.253  Negative charged surface: 214.32  Volume: 368.125
  Hydrophobic surface: 450.166  Hydrophilic surface: 197.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.