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NCID-ZINC03975314

 MMsINC code: MMs02382430
Type: Ionized
Formula: C22H26N4O4+2
SMILES:   O=C1N(CC[NH+](C)C)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CC[NH+](C)C)
C1=O
InChI:   InChI=1/C22H24N4O4/c1-23(2)9-11-25-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(25)28)22(30)26(21(15)29)12-10-24(3)4/h5-8H,9-12H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.10946  SlogP: -1.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427375  Sterimol/B1: 3.27582  Sterimol/B2: 3.85431  Sterimol/B3: 4.00646
  Sterimol/B4: 5.83506  Sterimol/L: 20.6642 
 
 Surface and Volume Properties
  Accessible surface: 671.834  Positive charged surface: 512.413  Negative charged surface: 148.845  Volume: 391.875
  Hydrophobic surface: 435.757  Hydrophilic surface: 236.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02382429
NCID-ZINC03975314