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ASINEX-ZINC05001253

 MMsINC code: MMs00430384
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCN(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H30N4O3/c1-18(2)31-24(30)22-15-21-20(9-10-25(21)3)28(22)17-23(29)27-13-11-26(12-14-27)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -2.9451  SlogP: 3.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944878  Sterimol/B1: 2.4563  Sterimol/B2: 3.47391  Sterimol/B3: 5.5942
  Sterimol/B4: 8.98837  Sterimol/L: 18.9089 
 
 Surface and Volume Properties
  Accessible surface: 704.638  Positive charged surface: 473.038  Negative charged surface: 231.601  Volume: 422.25
  Hydrophobic surface: 584.268  Hydrophilic surface: 120.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00430385
ASINEX-ZINC05001253