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COMGENEX-ZINC00250783

 MMsINC code: MMs01120824
Type: Ionized
Formula: C21H26N3O+
SMILES:   O=C1N(c2ccccc2C)C(=Nc2c1cccc2)C([NH2+]CC(C)C)C
InChI:   InChI=1/C21H25N3O/c1-14(2)13-22-16(4)20-23-18-11-7-6-10-17(18)21(25)24(20)19-12-8-5-9-15(19)3/h5-12,14,16,22H,13H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -4.8703  SlogP: 3.29332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162112  Sterimol/B1: 2.3558  Sterimol/B2: 5.32006  Sterimol/B3: 6.45914
  Sterimol/B4: 8.96865  Sterimol/L: 14.279 
 
 Surface and Volume Properties
  Accessible surface: 610.486  Positive charged surface: 386.747  Negative charged surface: 223.739  Volume: 354.375
  Hydrophobic surface: 520.537  Hydrophilic surface: 89.949
 
 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:


MMs01120823
COMGENEX-ZINC00250783