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COMGENEX-ZINC04781861

 MMsINC code: MMs01160418
Type: Ionized
Formula: C22H28N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCCC)C)c1cc(ccc1)C
InChI:   InChI=1/C22H27N3O/c1-4-5-8-14-23-17(3)21-24-20-13-7-6-12-19(20)22(26)25(21)18-11-9-10-16(2)15-18/h6-7,9-13,15,17,23H,4-5,8,14H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -6.01242  SlogP: 3.82752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105601  Sterimol/B1: 2.42878  Sterimol/B2: 4.24721  Sterimol/B3: 5.84372
  Sterimol/B4: 8.93324  Sterimol/L: 17.6876 
 
 Surface and Volume Properties
  Accessible surface: 661.918  Positive charged surface: 448.135  Negative charged surface: 213.783  Volume: 371.875
  Hydrophobic surface: 572.547  Hydrophilic surface: 89.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01160417
COMGENEX-ZINC04781861