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CHEMSTAR-ZINC04064026

 MMsINC code: MMs01092631
Type: Ionized
Formula: C29H29N4O2+
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(cc1)C[NH+]1CCN(CC1)c1ccccc
1
InChI:   InChI=1/C29H28N4O2/c34-28-15-14-23-6-4-5-9-26(23)27(28)20-30-31-29(35)24-12-10-22(11-13-24)21-32-16-18-33(19-17-32)25-7-2-1-3-8-25/h1-15,20,34H,16-19,21H2,(H,31,35)/p+1/b30-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.577 g/mol  logS: -6.77173  SlogP: 3.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302602  Sterimol/B1: 2.4058  Sterimol/B2: 3.93186  Sterimol/B3: 5.6976
  Sterimol/B4: 6.24687  Sterimol/L: 25.5172 
 
 Surface and Volume Properties
  Accessible surface: 804.732  Positive charged surface: 503.352  Negative charged surface: 291.558  Volume: 467
  Hydrophobic surface: 671.673  Hydrophilic surface: 133.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01092630
CHEMSTAR-ZINC04064026