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IFLAB-ZINC05259164

 MMsINC code: MMs02088108
Type: Ionized
Formula: C23H26N5O2+
SMILES:   O(CC(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](CC2)C)cc1)c1ccccc1
InChI:   InChI=1/C23H25N5O2/c1-27-12-14-28(15-13-27)22-11-10-21(25-26-22)18-6-5-7-19(16-18)24-23(29)17-30-20-8-3-2-4-9-20/h2-11,16H,12-15,17H2,1H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.82256  SlogP: 1.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168693  Sterimol/B1: 2.48582  Sterimol/B2: 3.53232  Sterimol/B3: 4.5087
  Sterimol/B4: 9.93061  Sterimol/L: 22.0748 
 
 Surface and Volume Properties
  Accessible surface: 739.098  Positive charged surface: 498.027  Negative charged surface: 236.265  Volume: 402.25
  Hydrophobic surface: 584.849  Hydrophilic surface: 154.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02088107
IFLAB-ZINC05259164