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IBS-ZINC02227225

 MMsINC code: MMs01808964
Type: Neutral
Formula: C22H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)c1ccccc1)CC)N1CCCCC1)C
InChI:   InChI=1/C22H27N5O3/c1-4-16(18(28)15-11-7-5-8-12-15)27-17-19(24(2)22(30)25(3)20(17)29)23-21(27)26-13-9-6-10-14-26/h5,7-8,11-12,16H,4,6,9-10,13-14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -4.59986  SlogP: 3.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224537  Sterimol/B1: 2.45288  Sterimol/B2: 5.90975  Sterimol/B3: 6.90355
  Sterimol/B4: 7.03395  Sterimol/L: 14.6954 
 
 Surface and Volume Properties
  Accessible surface: 657.943  Positive charged surface: 484.223  Negative charged surface: 173.72  Volume: 392
  Hydrophobic surface: 554.406  Hydrophilic surface: 103.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.