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IFLAB-ZINC05153150

 MMsINC code: MMs02074693
Type: Ionized
Formula: C23H29N4O4+
SMILES:   o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H28N4O4/c24-21(28)17-8-10-26(11-9-17)23(30)22(29)25-14-19(20-6-3-13-31-20)27-12-7-16-4-1-2-5-18(16)15-27/h1-6,13,17,19H,7-12,14-15H2,(H2,24,28)(H,25,29)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -3.76185  SlogP: 0.16387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116901  Sterimol/B1: 2.37402  Sterimol/B2: 3.67472  Sterimol/B3: 5.07244
  Sterimol/B4: 10.6722  Sterimol/L: 16.4814 
 
 Surface and Volume Properties
  Accessible surface: 698.38  Positive charged surface: 463.826  Negative charged surface: 234.554  Volume: 410.75
  Hydrophobic surface: 529.83  Hydrophilic surface: 168.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02074692
IFLAB-ZINC05153150