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IBS-ZINC02217715

 MMsINC code: MMs01806142
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CC[NH+](CC4)C)c3oc1nc2C(C)C
InChI:   InChI=1/C22H29N5O2/c1-13(2)17-15-11-28-22(3,4)10-14(15)16-18-19(29-21(16)25-17)20(24-12-23-18)27-8-6-26(5)7-9-27/h12-13H,6-11H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.98734  SlogP: 2.34677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443949  Sterimol/B1: 2.42702  Sterimol/B2: 2.45684  Sterimol/B3: 4.71896
  Sterimol/B4: 10.0528  Sterimol/L: 17.93 
 
 Surface and Volume Properties
  Accessible surface: 676.864  Positive charged surface: 569.098  Negative charged surface: 102.075  Volume: 394
  Hydrophobic surface: 456.845  Hydrophilic surface: 220.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01806141
IBS-ZINC02217715