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IBS-ZINC02203327

 MMsINC code: MMs01801468
Type: Neutral
Formula: C20H26N4
SMILES:   n12nc(C)c(c1N=C(C=C2NCC(C)C)CCC)-c1ccccc1
InChI:   InChI=1/C20H26N4/c1-5-9-17-12-18(21-13-14(2)3)24-20(22-17)19(15(4)23-24)16-10-7-6-8-11-16/h6-8,10-12,14,21H,5,9,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=95.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -5.21981  SlogP: 4.78872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508187  Sterimol/B1: 1.969  Sterimol/B2: 3.10728  Sterimol/B3: 3.72201
  Sterimol/B4: 11.2125  Sterimol/L: 17.3957 
 
 Surface and Volume Properties
  Accessible surface: 639.761  Positive charged surface: 439.822  Negative charged surface: 199.94  Volume: 345.25
  Hydrophobic surface: 544.517  Hydrophilic surface: 95.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.