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PUBCHEM-ZINC05444913

 MMsINC code: MMs03271303
Type: Neutral
Formula: C22H21N5O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C22H21N5O/c1-2-15-10-12-16(13-11-15)14-19(21-24-26-27-25-21)22(28)23-20-9-5-7-17-6-3-4-8-18(17)20/h3-13,19H,2,14H2,1H3,(H,23,28)(H,24,25,26,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=96.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -5.76969  SlogP: 3.88024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680783  Sterimol/B1: 2.84435  Sterimol/B2: 4.70136  Sterimol/B3: 4.96647
  Sterimol/B4: 5.98142  Sterimol/L: 19.4366 
 
 Surface and Volume Properties
  Accessible surface: 647.256  Positive charged surface: 337.746  Negative charged surface: 268.352  Volume: 358.875
  Hydrophobic surface: 535  Hydrophilic surface: 112.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03271304
PUBCHEM-ZINC05444913