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CHEMDIV-ZINC02353538

 MMsINC code: MMs00874301
Type: Ionized
Formula: C22H28N5O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)C[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C22H27N5O3/c1-15-9-11-26(12-10-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.87235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -3.73583  SlogP: 1.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126144  Sterimol/B1: 2.64177  Sterimol/B2: 5.07106  Sterimol/B3: 5.59072
  Sterimol/B4: 8.42427  Sterimol/L: 16.0398 
 
 Surface and Volume Properties
  Accessible surface: 689.347  Positive charged surface: 518.909  Negative charged surface: 170.438  Volume: 401.125
  Hydrophobic surface: 564.356  Hydrophilic surface: 124.991
 
 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:


MMs00874300
CHEMDIV-ZINC02353538