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COMGENEX-ZINC06753481

 MMsINC code: MMs01199652
Type: Ionized
Formula: C19H27N4O2+
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)N3CC[NH+](CC3)CC)c2C)cc1
InChI:   InChI=1/C19H26N4O2/c1-5-21-10-12-22(13-11-21)19(24)18-14(2)20-23(15(18)3)16-6-8-17(25-4)9-7-16/h6-9H,5,10-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -2.60564  SlogP: 0.85834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878448  Sterimol/B1: 2.0846  Sterimol/B2: 2.46842  Sterimol/B3: 5.63768
  Sterimol/B4: 8.43597  Sterimol/L: 18.4218 
 
 Surface and Volume Properties
  Accessible surface: 628.919  Positive charged surface: 457.592  Negative charged surface: 171.327  Volume: 351.875
  Hydrophobic surface: 535.918  Hydrophilic surface: 93.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01199651
COMGENEX-ZINC06753481