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CHEMDIV-ZINC05182491

 MMsINC code: MMs00994092
Type: Neutral
Formula: C25H30N2O3
SMILES:   o1c2c(c(C(=O)Nc3c(cccc3CC)CC)c1C)c(CN1CCCC1)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-4-17-9-8-10-18(5-2)24(17)26-25(29)22-16(3)30-21-12-11-20(28)19(23(21)22)15-27-13-6-7-14-27/h8-12,28H,4-7,13-15H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -6.52685  SlogP: 5.68606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310847  Sterimol/B1: 2.26745  Sterimol/B2: 4.75752  Sterimol/B3: 7.88902
  Sterimol/B4: 8.01843  Sterimol/L: 14.3314 
 
 Surface and Volume Properties
  Accessible surface: 638.89  Positive charged surface: 427.872  Negative charged surface: 205.319  Volume: 407.875
  Hydrophobic surface: 544.565  Hydrophilic surface: 94.325
 
 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


MMs00994093
CHEMDIV-ZINC05182491