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IBS-ZINC04370896

 MMsINC code: MMs01885677
Type: Neutral
Formula: C19H24N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)C)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C19H24N6O3/c1-13(26)12-25-15-16(22(2)19(28)21-17(15)27)20-18(25)24-10-8-23(9-11-24)14-6-4-3-5-7-14/h3-7,13,26H,8-12H2,1-2H3,(H,21,27,28)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -3.31873  SlogP: 1.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841004  Sterimol/B1: 2.02999  Sterimol/B2: 3.24195  Sterimol/B3: 4.19595
  Sterimol/B4: 9.82748  Sterimol/L: 17.7236 
 
 Surface and Volume Properties
  Accessible surface: 629.83  Positive charged surface: 457.922  Negative charged surface: 171.908  Volume: 356.25
  Hydrophobic surface: 425.695  Hydrophilic surface: 204.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.