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CHEMBRIDGE-ZINC02860617

 MMsINC code: MMs00728265
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O(C)c1ccc(OC)cc1N1C(=Nc2c(cccc2)C1=O)C[NH+]1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H26N4O4/c1-30-16-7-8-20(31-2)19(13-16)27-21(14-26-11-9-15(10-12-26)22(24)28)25-18-6-4-3-5-17(18)23(27)29/h3-8,13,15H,9-12,14H2,1-2H3,(H2,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.471  SlogP: 1.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304181  Sterimol/B1: 2.40886  Sterimol/B2: 2.5412  Sterimol/B3: 8.26454
  Sterimol/B4: 11.2449  Sterimol/L: 15.357 
 
 Surface and Volume Properties
  Accessible surface: 701.654  Positive charged surface: 516.705  Negative charged surface: 184.95  Volume: 406.5
  Hydrophobic surface: 544.007  Hydrophilic surface: 157.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00728264
CHEMBRIDGE-ZINC02860617