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CHEMDIV-ZINC06795579

 MMsINC code: MMs01025149
Type: Neutral
Formula: C26H32N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCC(CC1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C26H32N2O2/c1-17-4-9-20(10-5-17)16-28-24-14-19(3)8-13-22(24)23(25(28)26(29)30)15-27-21-11-6-18(2)7-12-21/h4-5,8-10,13-14,18,21,27H,6-7,11-12,15-16H2,1-3H3,(H,29,30)/t18-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -6.13371  SlogP: 6.20574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546387  Sterimol/B1: 2.175  Sterimol/B2: 2.59113  Sterimol/B3: 5.67118
  Sterimol/B4: 9.89117  Sterimol/L: 19.2647 
 
 Surface and Volume Properties
  Accessible surface: 711.673  Positive charged surface: 478.677  Negative charged surface: 227.864  Volume: 421.875
  Hydrophobic surface: 601.451  Hydrophilic surface: 110.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.