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CHEMDIV-ZINC06720679

 MMsINC code: MMs01000000
Type: Neutral
Formula: C24H28N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CCC)c1ccc(cc1)CC)CC
InChI:   InChI=1/C24H28N2O3/c1-4-15-26(18-13-11-17(5-2)12-14-18)22(27)16-20-19-9-7-8-10-21(19)25(6-3)23(20)24(28)29/h7-14H,4-6,15-16H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.46191  SlogP: 5.17384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181676  Sterimol/B1: 2.33888  Sterimol/B2: 4.02936  Sterimol/B3: 6.43017
  Sterimol/B4: 9.0425  Sterimol/L: 17.7898 
 
 Surface and Volume Properties
  Accessible surface: 691.355  Positive charged surface: 449.876  Negative charged surface: 237.399  Volume: 402.875
  Hydrophobic surface: 539.012  Hydrophilic surface: 152.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01000001
CHEMDIV-ZINC06720679