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COMGENEX-ZINC04345505

 MMsINC code: MMs01131221
Type: Ionized
Formula: C21H27N4O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC[NH+](C)C)CC)c1ccccc1
InChI:   InChI=1/C21H26N4O/c1-4-18(22-14-15-24(2)3)20-23-19-13-9-8-12-17(19)21(26)25(20)16-10-6-5-7-11-16/h5-13,18,22H,4,14-15H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -4.07874  SlogP: 1.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.48381  Sterimol/B1: 2.43872  Sterimol/B2: 4.64836  Sterimol/B3: 8.89913
  Sterimol/B4: 8.91427  Sterimol/L: 12.9923 
 
 Surface and Volume Properties
  Accessible surface: 641.997  Positive charged surface: 460.815  Negative charged surface: 181.182  Volume: 368.75
  Hydrophobic surface: 523.024  Hydrophilic surface: 118.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01131220
COMGENEX-ZINC04345505