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PUBCHEM-ZINC00597677

 MMsINC code: MMs02711318
Type: Ionized
Formula: C25H27N4O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1c(cc(nc1C)-c1ccccc1)-c1cc([N+](=O)[O
-])ccc1
InChI:   InChI=1/C25H26N4O4/c1-18-24(25(30)26-10-11-28-12-14-33-15-13-28)22(20-8-5-9-21(16-20)29(31)32)17-23(27-18)19-6-3-2-4-7-19/h2-9,16-17H,10-15H2,1H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.36303  SlogP: 2.27712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469912  Sterimol/B1: 2.2342  Sterimol/B2: 3.05155  Sterimol/B3: 4.76669
  Sterimol/B4: 11.2845  Sterimol/L: 19.9942 
 
 Surface and Volume Properties
  Accessible surface: 744.886  Positive charged surface: 468.534  Negative charged surface: 270.065  Volume: 433.5
  Hydrophobic surface: 587.202  Hydrophilic surface: 157.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02711317
PUBCHEM-ZINC00597677