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IBS-ZINC05302971

 MMsINC code: MMs01937308
Type: Neutral
Formula: C21H27N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H27N5O/c1-16(2)19-14-20(22-8-9-25-10-12-27-13-11-25)26-21(24-19)18(15-23-26)17-6-4-3-5-7-17/h3-7,14-16,22H,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=133.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.05159  SlogP: 3.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319002  Sterimol/B1: 2.31329  Sterimol/B2: 2.92785  Sterimol/B3: 4.17237
  Sterimol/B4: 8.50004  Sterimol/L: 19.7838 
 
 Surface and Volume Properties
  Accessible surface: 669.96  Positive charged surface: 499.068  Negative charged surface: 170.892  Volume: 372.375
  Hydrophobic surface: 580.132  Hydrophilic surface: 89.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01937309
IBS-ZINC05302971