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IBS-ZINC05307700

 MMsINC code: MMs01937968
Type: Neutral
Formula: C21H27N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1
InChI:   InChI=1/C21H27N5O/c1-2-6-18-15-20(22-9-10-25-11-13-27-14-12-25)26-21(24-18)19(16-23-26)17-7-4-3-5-8-17/h3-5,7-8,15-16,22H,2,6,9-14H2,1H3

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Potential Energy
Epot(MMFF94)=129.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.36504  SlogP: 3.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303621  Sterimol/B1: 1.9718  Sterimol/B2: 2.55726  Sterimol/B3: 3.74983
  Sterimol/B4: 10.1558  Sterimol/L: 19.7886 
 
 Surface and Volume Properties
  Accessible surface: 678.71  Positive charged surface: 515.401  Negative charged surface: 163.308  Volume: 371.625
  Hydrophobic surface: 597.339  Hydrophilic surface: 81.371
 
 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


MMs01937969
IBS-ZINC05307700