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ASINEX-ZINC04907734

 MMsINC code: MMs00402280
Type: Neutral
Formula: C18H24N4O3
SMILES:   O(C)c1cc2c(ncc(NC(=O)NCC3N(CCC3)CC)c2O)cc1
InChI:   InChI=1/C18H24N4O3/c1-3-22-8-4-5-12(22)10-20-18(24)21-16-11-19-15-7-6-13(25-2)9-14(15)17(16)23/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,19,23)(H2,20,21,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -2.48264  SlogP: 2.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419074  Sterimol/B1: 2.19805  Sterimol/B2: 2.91003  Sterimol/B3: 4.48785
  Sterimol/B4: 6.42418  Sterimol/L: 20.3562 
 
 Surface and Volume Properties
  Accessible surface: 628.132  Positive charged surface: 480.042  Negative charged surface: 142.682  Volume: 333.25
  Hydrophobic surface: 477.51  Hydrophilic surface: 150.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00402281
ASINEX-ZINC04907734