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CHEMDIV-ZINC06746015

 MMsINC code: MMs01009100
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(CCn1c2c(nc1CN1CCCCC1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O2/c1-26-18-9-11-19(12-10-18)27-16-15-25-21-8-4-3-7-20(21)23-22(25)17-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.05111  SlogP: 4.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191771  Sterimol/B1: 2.09551  Sterimol/B2: 5.87598  Sterimol/B3: 6.39064
  Sterimol/B4: 7.21686  Sterimol/L: 15.9618 
 
 Surface and Volume Properties
  Accessible surface: 648.963  Positive charged surface: 467.916  Negative charged surface: 181.047  Volume: 371
  Hydrophobic surface: 608.685  Hydrophilic surface: 40.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01009101
CHEMDIV-ZINC06746015