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IBS-ZINC02436422

 MMsINC code: MMs01863660
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-22(2,3)19-15-20(23-9-10-26-11-13-28-14-12-26)27-21(25-19)18(16-24-27)17-7-5-4-6-8-17/h4-8,15-16,23H,9-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=142.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -4.25336  SlogP: 3.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442115  Sterimol/B1: 2.80206  Sterimol/B2: 3.63671  Sterimol/B3: 3.64784
  Sterimol/B4: 8.63136  Sterimol/L: 19.7835 
 
 Surface and Volume Properties
  Accessible surface: 686.03  Positive charged surface: 505.761  Negative charged surface: 180.27  Volume: 388.625
  Hydrophobic surface: 582.392  Hydrophilic surface: 103.638
 
 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


MMs01863661
IBS-ZINC02436422