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COMGENEX-ZINC04921575

 MMsINC code: MMs01169163
Type: Ionized
Formula: C25H33N4O2+
SMILES:   o1cccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C25H32N4O2/c1-18-10-11-22(19(2)16-18)29-23(17-21(27-29)24-9-6-15-31-24)25(30)26-12-7-14-28-13-5-4-8-20(28)3/h6,9-11,15-17,20H,4-5,7-8,12-14H2,1-3H3,(H,26,30)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.59149  SlogP: 3.32634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471774  Sterimol/B1: 2.3871  Sterimol/B2: 3.19259  Sterimol/B3: 4.24418
  Sterimol/B4: 9.90319  Sterimol/L: 20.0798 
 
 Surface and Volume Properties
  Accessible surface: 732.564  Positive charged surface: 486.412  Negative charged surface: 246.152  Volume: 436.5
  Hydrophobic surface: 640.813  Hydrophilic surface: 91.751
 
 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:


MMs01169162
COMGENEX-ZINC04921575