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ASINEX-ZINC04861792

 MMsINC code: MMs00388456
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C(C)c1cc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C21H22N4O2/c1-14(26)15-6-4-8-17(12-15)22-21(27)25-11-5-7-16(13-25)20-23-18-9-2-3-10-19(18)24-20/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3,(H,22,27)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.1423  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033525  Sterimol/B1: 3.69648  Sterimol/B2: 4.13686  Sterimol/B3: 4.30421
  Sterimol/B4: 5.89968  Sterimol/L: 21.0864 
 
 Surface and Volume Properties
  Accessible surface: 646.604  Positive charged surface: 401.71  Negative charged surface: 244.895  Volume: 351
  Hydrophobic surface: 534.419  Hydrophilic surface: 112.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.