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COMGENEX-ZINC04909915

 MMsINC code: MMs01167220
Type: Neutral
Formula: C23H36N4O3
SMILES:   O=C(NC(C(CC)C)C(=O)N1CC(N(CC1)C(=O)NCCCC)C)c1ccccc1
InChI:   InChI=1/C23H36N4O3/c1-5-7-13-24-23(30)27-15-14-26(16-18(27)4)22(29)20(17(3)6-2)25-21(28)19-11-9-8-10-12-19/h8-12,17-18,20H,5-7,13-16H2,1-4H3,(H,24,30)(H,25,28)/t17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -4.27161  SlogP: 2.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118862  Sterimol/B1: 3.00895  Sterimol/B2: 3.74399  Sterimol/B3: 6.86035
  Sterimol/B4: 7.69932  Sterimol/L: 21.0899 
 
 Surface and Volume Properties
  Accessible surface: 748.846  Positive charged surface: 523.036  Negative charged surface: 225.81  Volume: 426
  Hydrophobic surface: 595.063  Hydrophilic surface: 153.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.