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IBS-ZINC05266718

 MMsINC code: MMs01935566
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CCN(CC1)CCCNC=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-17(2)20-15-21(23-9-6-10-26-11-13-28-14-12-26)27-22(25-20)19(16-24-27)18-7-4-3-5-8-18/h3-5,7-8,15-17,23H,6,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=123.485 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: 0.0262598  Sterimol/B1: 2.34333  Sterimol/B2: 3.23058  Sterimol/B3: 3.96637
  Sterimol/B4: 8.45374  Sterimol/L: 20.9222 
 
 Surface and Volume Properties
  Accessible surface: 697.591  Positive charged surface: 526.129  Negative charged surface: 171.462  Volume: 388.5
  Hydrophobic surface: 607.589  Hydrophilic surface: 90.002
 
 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


MMs01935567
IBS-ZINC05266718