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CHEMDIV-ZINC06808369

 MMsINC code: MMs01035883
Type: Ionized
Formula: C23H32N5O3+
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCCC[NH+]1CCCCC1)cc3)CCCCC2
InChI:   InChI=1/C23H31N5O3/c29-21(24-11-7-14-27-12-4-2-5-13-27)22(30)25-17-9-10-19-18(16-17)23(31)28-15-6-1-3-8-20(28)26-19/h9-10,16H,1-8,11-15H2,(H,24,29)(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -3.92561  SlogP: 1.26  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340128  Sterimol/B1: 2.58219  Sterimol/B2: 3.61625  Sterimol/B3: 4.32891
  Sterimol/B4: 7.35298  Sterimol/L: 22.2001 
 
 Surface and Volume Properties
  Accessible surface: 748.959  Positive charged surface: 569.938  Negative charged surface: 179.022  Volume: 418.125
  Hydrophobic surface: 585.754  Hydrophilic surface: 163.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01035882
CHEMDIV-ZINC06808369