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COMGENEX-ZINC04780554

 MMsINC code: MMs01159640
Type: Ionized
Formula: C24H34N5O+
SMILES:   O=C(NC(CCC[NH+](CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1
InChI:   InChI=1/C24H33N5O/c1-5-28(6-2)17-10-12-19(3)25-24(30)23-18-21(22-15-11-16-27(22)4)26-29(23)20-13-8-7-9-14-20/h7-9,11,13-16,18-19H,5-6,10,12,17H2,1-4H3,(H,25,30)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -3.79772  SlogP: 3.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207894  Sterimol/B1: 4.88078  Sterimol/B2: 6.51073  Sterimol/B3: 7.00069
  Sterimol/B4: 7.30351  Sterimol/L: 18.3948 
 
 Surface and Volume Properties
  Accessible surface: 775.29  Positive charged surface: 518.549  Negative charged surface: 256.742  Volume: 440.375
  Hydrophobic surface: 636.291  Hydrophilic surface: 138.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01159639
COMGENEX-ZINC04780554