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PUBCHEM-ZINC06379959

 MMsINC code: MMs03693368
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-4-14-31-19-10-5-8-17(15-19)22(28)20-21(18-9-6-11-25-16-18)27(24(30)23(20)29)13-7-12-26(2)3/h5-6,8-11,15-16,20-21H,4,7,12-14H2,1-3H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.15743  SlogP: 1.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102522  Sterimol/B1: 3.56952  Sterimol/B2: 4.2815  Sterimol/B3: 6.5137
  Sterimol/B4: 8.44895  Sterimol/L: 20.601 
 
 Surface and Volume Properties
  Accessible surface: 762.116  Positive charged surface: 541.709  Negative charged surface: 220.406  Volume: 428.125
  Hydrophobic surface: 560.795  Hydrophilic surface: 201.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03693363
PUBCHEM-ZINC06379959