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CHEMDIV-ZINC01254955

 MMsINC code: MMs00864916
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1C=C(C(=O)c2c1c(CN1CCC(CC1)C)c(O)c(c2)CC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.96536  SlogP: 4.94537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839254  Sterimol/B1: 2.43567  Sterimol/B2: 2.69848  Sterimol/B3: 5.45074
  Sterimol/B4: 10.8337  Sterimol/L: 17.3024 
 
 Surface and Volume Properties
  Accessible surface: 697.146  Positive charged surface: 466.048  Negative charged surface: 231.098  Volume: 406.75
  Hydrophobic surface: 552.228  Hydrophilic surface: 144.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00864917
CHEMDIV-ZINC01254955