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CHEMDIV-ZINC05182683

 MMsINC code: MMs00994244
Type: Neutral
Formula: C25H31N3O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3)C(C)C)c1C)c(CN1CCN(CC1)C)c(O)cc2
InChI:   InChI=1/C25H31N3O3/c1-16(2)18-5-7-19(8-6-18)26-25(30)23-17(3)31-22-10-9-21(29)20(24(22)23)15-28-13-11-27(4)12-14-28/h5-10,16,29H,11-15H2,1-4H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -6.17418  SlogP: 4.83632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126536  Sterimol/B1: 2.22907  Sterimol/B2: 2.31683  Sterimol/B3: 6.50051
  Sterimol/B4: 11.4734  Sterimol/L: 17.1523 
 
 Surface and Volume Properties
  Accessible surface: 706.602  Positive charged surface: 513.634  Negative charged surface: 188.798  Volume: 424.375
  Hydrophobic surface: 586.901  Hydrophilic surface: 119.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00994245
CHEMDIV-ZINC05182683