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PUBCHEM-ZINC05549920

 MMsINC code: MMs03304320
Type: Neutral
Formula: C24H25N3O3
SMILES:   OC1CC(N(Cc2ccccc2)C(C1C(OC)=O)c1ncccc1)c1ncccc1
InChI:   InChI=1/C24H25N3O3/c1-30-24(29)22-21(28)15-20(18-11-5-7-13-25-18)27(16-17-9-3-2-4-10-17)23(22)19-12-6-8-14-26-19/h2-14,20-23,28H,15-16H2,1H3/t20-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -2.89441  SlogP: 3.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334342  Sterimol/B1: 2.30763  Sterimol/B2: 4.82011  Sterimol/B3: 5.09939
  Sterimol/B4: 10.4992  Sterimol/L: 13.4584 
 
 Surface and Volume Properties
  Accessible surface: 629.63  Positive charged surface: 444.11  Negative charged surface: 185.521  Volume: 391.875
  Hydrophobic surface: 564.437  Hydrophilic surface: 65.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03304321
PUBCHEM-ZINC05549920