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COMGENEX-ZINC04455369

 MMsINC code: MMs01139815
Type: Ionized
Formula: C22H28N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCC)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H27N3O/c1-5-13-23-19(6-2)21-24-20-10-8-7-9-18(20)22(26)25(21)17-12-11-15(3)16(4)14-17/h7-12,14,19,23H,5-6,13H2,1-4H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -5.65767  SlogP: 3.74584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172041  Sterimol/B1: 2.3609  Sterimol/B2: 2.40012  Sterimol/B3: 6.67092
  Sterimol/B4: 10.992  Sterimol/L: 14.54 
 
 Surface and Volume Properties
  Accessible surface: 646.43  Positive charged surface: 427.997  Negative charged surface: 218.432  Volume: 372.625
  Hydrophobic surface: 561.22  Hydrophilic surface: 85.21
 
 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:


MMs01139814
COMGENEX-ZINC04455369