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COMGENEX-ZINC04805549

 MMsINC code: MMs01163189
Type: Neutral
Formula: C21H28N4O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NC1CCCCC1)-c1cc(OC)ccc1
InChI:   InChI=1/C21H28N4O3/c1-27-17-11-7-8-15(14-17)19-23-20(28-24-19)18-12-5-6-13-25(18)21(26)22-16-9-3-2-4-10-16/h7-8,11,14,16,18H,2-6,9-10,12-13H2,1H3,(H,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -5.34076  SlogP: 4.41  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745861  Sterimol/B1: 2.34781  Sterimol/B2: 5.02675  Sterimol/B3: 5.04817
  Sterimol/B4: 8.87498  Sterimol/L: 16.2152 
 
 Surface and Volume Properties
  Accessible surface: 680.061  Positive charged surface: 503.711  Negative charged surface: 176.35  Volume: 373.375
  Hydrophobic surface: 617.908  Hydrophilic surface: 62.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.