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CHEMDIV-ZINC05067550

 MMsINC code: MMs00986599
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(CCCC(=O)NC1CCCC(C)C1C)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H30N2O3/c1-15-8-6-10-18(16(15)2)23-21(25)12-7-13-27-20-14-22(26)24(3)19-11-5-4-9-17(19)20/h4-5,9,11,14-16,18H,6-8,10,12-13H2,1-3H3,(H,23,25)/t15-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -4.64  SlogP: 3.7416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337623  Sterimol/B1: 2.46348  Sterimol/B2: 4.58627  Sterimol/B3: 5.29392
  Sterimol/B4: 5.77433  Sterimol/L: 19.8339 
 
 Surface and Volume Properties
  Accessible surface: 673.307  Positive charged surface: 479.232  Negative charged surface: 194.075  Volume: 377.125
  Hydrophobic surface: 558.138  Hydrophilic surface: 115.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.