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CHEMDIV-ZINC04117970

 MMsINC code: MMs00927770
Type: Neutral
Formula: C23H27N3
SMILES:   n1c(nc2c(cccc2)c1NC1CCCC(C)C1C)-c1cc(ccc1)C
InChI:   InChI=1/C23H27N3/c1-15-8-6-10-18(14-15)22-25-21-12-5-4-11-19(21)23(26-22)24-20-13-7-9-16(2)17(20)3/h4-6,8,10-12,14,16-17,20H,7,9,13H2,1-3H3,(H,24,25,26)/t16-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -7.58985  SlogP: 5.84182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847659  Sterimol/B1: 4.27543  Sterimol/B2: 4.61025  Sterimol/B3: 4.71768
  Sterimol/B4: 8.17137  Sterimol/L: 16.8883 
 
 Surface and Volume Properties
  Accessible surface: 625.79  Positive charged surface: 393.878  Negative charged surface: 221.414  Volume: 365.75
  Hydrophobic surface: 563.041  Hydrophilic surface: 62.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.