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PUBCHEM-ZINC05490990

 MMsINC code: MMs03285470
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)C1CC([NH2+]C(C1)(C)C)(C)C)C
InChI:   InChI=1/C21H25N3O2/c1-12-22-16-17(19(26)15-9-7-6-8-14(15)18(16)25)24(12)13-10-20(2,3)23-21(4,5)11-13/h6-9,13,23H,10-11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.28513  SlogP: 2.51792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179159  Sterimol/B1: 2.49413  Sterimol/B2: 4.87013  Sterimol/B3: 4.8812
  Sterimol/B4: 8.66278  Sterimol/L: 14.997 
 
 Surface and Volume Properties
  Accessible surface: 577.152  Positive charged surface: 371.639  Negative charged surface: 205.513  Volume: 358
  Hydrophobic surface: 432.619  Hydrophilic surface: 144.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03285469
PUBCHEM-ZINC05490990