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ENAMINE-ZINC02643670

 MMsINC code: MMs01270538
Type: Tautomer
Formula: C22H28N4O3
SMILES:   O=C1N(CC(O)c2ccccc2)C(=O)N(c2ncn(c12)C1CCCC1)CCCC
InChI:   InChI=1/C22H28N4O3/c1-2-3-13-24-20-19(26(15-23-20)17-11-7-8-12-17)21(28)25(22(24)29)14-18(27)16-9-5-4-6-10-16/h4-6,9-10,15,17-18,27H,2-3,7-8,11-14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.25381  SlogP: 4.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060269  Sterimol/B1: 2.49067  Sterimol/B2: 2.57879  Sterimol/B3: 4.24098
  Sterimol/B4: 12.8196  Sterimol/L: 16.8091 
 
 Surface and Volume Properties
  Accessible surface: 688.796  Positive charged surface: 471.456  Negative charged surface: 217.341  Volume: 387.875
  Hydrophobic surface: 571.258  Hydrophilic surface: 117.538
 
 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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Parent related molecule:


MMs01270537
ENAMINE-ZINC02643670