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IBS-ZINC06670125

 MMsINC code: MMs01965518
Type: Neutral
Formula: C20H24N6O
SMILES:   Oc1ccccc1-c1nc-2n(n1)C=Nc1n(CCCN(C)C)c(C)c(c1-2)C
InChI:   InChI=1/C20H24N6O/c1-13-14(2)25(11-7-10-24(3)4)19-17(13)20-22-18(23-26(20)12-21-19)15-8-5-6-9-16(15)27/h5-6,8-9,12,27H,7,10-11H2,1-4H3

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Potential Energy
Epot(MMFF94)=101.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.453 g/mol  logS: -4.66549  SlogP: 3.47564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332593  Sterimol/B1: 2.4309  Sterimol/B2: 3.25275  Sterimol/B3: 3.83784
  Sterimol/B4: 7.9807  Sterimol/L: 19.9027 
 
 Surface and Volume Properties
  Accessible surface: 654.881  Positive charged surface: 480.915  Negative charged surface: 173.966  Volume: 363
  Hydrophobic surface: 544.297  Hydrophilic surface: 110.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01965519
IBS-ZINC06670125