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ENAMINE-ZINC04477359

 MMsINC code: MMs01540471
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H29N3O3/c1-4-21(16-10-6-5-7-11-16)19(26)24(20(27)23-21)13-18(25)22-17-12-8-9-14(2)15(17)3/h5-7,10-11,14-15,17H,4,8-9,12-13H2,1-3H3,(H,22,25)(H,23,27)/t14-,15-,17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.69207  SlogP: 3.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956269  Sterimol/B1: 2.39606  Sterimol/B2: 3.54005  Sterimol/B3: 5.2248
  Sterimol/B4: 6.68924  Sterimol/L: 18.1169 
 
 Surface and Volume Properties
  Accessible surface: 633.22  Positive charged surface: 409.746  Negative charged surface: 223.474  Volume: 368.5
  Hydrophobic surface: 472.623  Hydrophilic surface: 160.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.