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ASINEX-ZINC04559568

 MMsINC code: MMs00352312
Type: Neutral
Formula: C23H23N5O3
SMILES:   O=C1N2C(=NC=3N(CCCO)C(=N)C(=CC1=3)C(=O)NCCc1ccccc1)C=CC=C2
InChI:   InChI=1/C23H23N5O3/c24-20-17(22(30)25-11-10-16-7-2-1-3-8-16)15-18-21(28(20)13-6-14-29)26-19-9-4-5-12-27(19)23(18)31/h1-5,7-9,12,15,24,29H,6,10-11,13-14H2,(H,25,30)/b24-20-

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Potential Energy
Epot(MMFF94)=76.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -4.78495  SlogP: 1.48274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283591  Sterimol/B1: 3.58283  Sterimol/B2: 3.71819  Sterimol/B3: 5.03646
  Sterimol/B4: 8.02217  Sterimol/L: 21.0879 
 
 Surface and Volume Properties
  Accessible surface: 712.423  Positive charged surface: 442.883  Negative charged surface: 269.541  Volume: 395.625
  Hydrophobic surface: 525.911  Hydrophilic surface: 186.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.