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COMGENEX-ZINC06712901

 MMsINC code: MMs01192154
Type: Neutral
Formula: C22H34N4O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)NCCCC)ccc1N1CCCCC1
InChI:   InChI=1/C22H34N4O3/c1-2-3-11-23-22(28)25-17-9-10-20(26-12-5-4-6-13-26)19(15-17)21(27)24-16-18-8-7-14-29-18/h9-10,15,18H,2-8,11-14,16H2,1H3,(H,24,27)(H2,23,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -3.9951  SlogP: 3.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042594  Sterimol/B1: 3.57332  Sterimol/B2: 3.90485  Sterimol/B3: 4.21621
  Sterimol/B4: 10.0368  Sterimol/L: 20.1049 
 
 Surface and Volume Properties
  Accessible surface: 756.323  Positive charged surface: 603.405  Negative charged surface: 152.918  Volume: 406.5
  Hydrophobic surface: 623.975  Hydrophilic surface: 132.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.