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PUBCHEM-ZINC05857183

 MMsINC code: MMs03420341
Type: Neutral
Formula: C23H23N5O2
SMILES:   Oc1nc(nc2c1cccc2)C(C(=O)CN1CCN(CC1)Cc1ccccc1)C#N
InChI:   InChI=1/C23H23N5O2/c24-14-19(22-25-20-9-5-4-8-18(20)23(30)26-22)21(29)16-28-12-10-27(11-13-28)15-17-6-2-1-3-7-17/h1-9,19H,10-13,15-16H2,(H,25,26,30)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=108.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.24638  SlogP: 2.59588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787777  Sterimol/B1: 2.49052  Sterimol/B2: 3.74986  Sterimol/B3: 5.22067
  Sterimol/B4: 9.88425  Sterimol/L: 17.3495 
 
 Surface and Volume Properties
  Accessible surface: 707.583  Positive charged surface: 445.206  Negative charged surface: 256.12  Volume: 388.625
  Hydrophobic surface: 526.506  Hydrophilic surface: 181.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs03420342
PUBCHEM-ZINC05857183