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IBS-ZINC05204932

 MMsINC code: MMs01929429
Type: Neutral
Formula: C20H25N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O/c1-15-3-5-17(6-4-15)18-14-22-25-19(13-16(2)23-20(18)25)21-7-8-24-9-11-26-12-10-24/h3-6,13-14,21H,7-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=132.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -4.12197  SlogP: 2.68472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231505  Sterimol/B1: 3.22144  Sterimol/B2: 3.34001  Sterimol/B3: 4.81878
  Sterimol/B4: 5.20789  Sterimol/L: 20.6613 
 
 Surface and Volume Properties
  Accessible surface: 658.181  Positive charged surface: 487.468  Negative charged surface: 170.713  Volume: 354.75
  Hydrophobic surface: 598.292  Hydrophilic surface: 59.889
 
 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


MMs01929430
IBS-ZINC05204932