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IBS-ZINC05269205

 MMsINC code: MMs01936071
Type: Neutral
Formula: C19H22N4O
SMILES:   O1CCCC1CNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H22N4O/c1-13-5-7-15(8-6-13)17-12-21-23-18(10-14(2)22-19(17)23)20-11-16-4-3-9-24-16/h5-8,10,12,16,20H,3-4,9,11H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=112.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.62762  SlogP: 3.53152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249708  Sterimol/B1: 2.93293  Sterimol/B2: 3.10601  Sterimol/B3: 4.32362
  Sterimol/B4: 5.90711  Sterimol/L: 19.3308 
 
 Surface and Volume Properties
  Accessible surface: 618.28  Positive charged surface: 433.752  Negative charged surface: 184.528  Volume: 326.375
  Hydrophobic surface: 564.491  Hydrophilic surface: 53.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.