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IFLAB-ZINC05152852

 MMsINC code: MMs02074184
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C24H25N3O3/c1-16-7-5-8-17(2)22(16)26-24(29)23(28)25-15-20(21-11-6-14-30-21)27-13-12-18-9-3-4-10-19(18)27/h3-11,14,20H,12-13,15H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.50557  SlogP: 3.85061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713763  Sterimol/B1: 3.29288  Sterimol/B2: 3.84151  Sterimol/B3: 4.60429
  Sterimol/B4: 9.44145  Sterimol/L: 16.6259 
 
 Surface and Volume Properties
  Accessible surface: 673.633  Positive charged surface: 405.646  Negative charged surface: 267.987  Volume: 394.5
  Hydrophobic surface: 606  Hydrophilic surface: 67.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.