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IBS-ZINC02242232

 MMsINC code: MMs01813749
Type: Ionized
Formula: C18H22N5O2+
SMILES:   O1Cc2c(nc3oc4c(ncnc4N4CC[NH2+]CC4)c3c2)CC1(C)C
InChI:   InChI=1/C18H21N5O2/c1-18(2)8-13-11(9-24-18)7-12-14-15(25-17(12)22-13)16(21-10-20-14)23-5-3-19-4-6-23/h7,10,19H,3-6,8-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -4.29238  SlogP: 1.27207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342303  Sterimol/B1: 2.70709  Sterimol/B2: 2.97491  Sterimol/B3: 3.9932
  Sterimol/B4: 7.63032  Sterimol/L: 17.4944 
 
 Surface and Volume Properties
  Accessible surface: 584.045  Positive charged surface: 480.025  Negative charged surface: 98.623  Volume: 322.5
  Hydrophobic surface: 368.639  Hydrophilic surface: 215.406
 
 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:


MMs01813748
IBS-ZINC02242232