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IBS-ZINC02337660

 MMsINC code: MMs01836320
Type: Ionized
Formula: C22H30N5O+
SMILES:   OCC[NH+]1CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-22(2,3)19-15-20(26-11-9-25(10-12-26)13-14-28)27-21(24-19)18(16-23-27)17-7-5-4-6-8-17/h4-8,15-16,28H,9-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -4.01474  SlogP: 1.6735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595714  Sterimol/B1: 3.19114  Sterimol/B2: 3.47574  Sterimol/B3: 3.81668
  Sterimol/B4: 8.53374  Sterimol/L: 18.7553 
 
 Surface and Volume Properties
  Accessible surface: 681.798  Positive charged surface: 518.743  Negative charged surface: 163.055  Volume: 393.125
  Hydrophobic surface: 550.782  Hydrophilic surface: 131.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01836319
IBS-ZINC02337660