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CHEMDIV-ZINC05043665

 MMsINC code: MMs00982835
Type: Neutral
Formula: C27H33N3O2
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCCc2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O2/c1-3-21-9-11-24(12-10-21)27-29-25(20(2)32-27)19-30-17-14-23(15-18-30)26(31)28-16-13-22-7-5-4-6-8-22/h4-12,23H,3,13-19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -6.52277  SlogP: 5.04966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511261  Sterimol/B1: 2.37834  Sterimol/B2: 3.71  Sterimol/B3: 4.24739
  Sterimol/B4: 11.3294  Sterimol/L: 21.6281 
 
 Surface and Volume Properties
  Accessible surface: 809.492  Positive charged surface: 547.726  Negative charged surface: 261.766  Volume: 447.875
  Hydrophobic surface: 720.841  Hydrophilic surface: 88.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00982836
CHEMDIV-ZINC05043665