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COMGENEX-ZINC04732048

 MMsINC code: MMs01155733
Type: Ionized
Formula: C24H26N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25N3O/c1-3-4-15-25-17(2)23-26-22-12-8-7-11-21(22)24(28)27(23)20-14-13-18-9-5-6-10-19(18)16-20/h5-14,16-17,25H,3-4,15H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -6.90116  SlogP: 4.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102294  Sterimol/B1: 2.28769  Sterimol/B2: 2.76684  Sterimol/B3: 5.3352
  Sterimol/B4: 10.7352  Sterimol/L: 17.1811 
 
 Surface and Volume Properties
  Accessible surface: 677.171  Positive charged surface: 424.028  Negative charged surface: 242.528  Volume: 384.5
  Hydrophobic surface: 587.745  Hydrophilic surface: 89.426
 
 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:


MMs01155732
COMGENEX-ZINC04732048