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PUBCHEM-ZINC05737126

 MMsINC code: MMs03366528
Type: Neutral
Formula: C22H27N3O
SMILES:   O(C)c1ccc(cc1)CN1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H27N3O/c1-15-12-20-21(13-16(15)2)24-22(23-20)18-8-10-25(11-9-18)14-17-4-6-19(26-3)7-5-17/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.76238  SlogP: 4.83434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475826  Sterimol/B1: 2.84913  Sterimol/B2: 3.29321  Sterimol/B3: 4.00639
  Sterimol/B4: 7.3168  Sterimol/L: 19.3856 
 
 Surface and Volume Properties
  Accessible surface: 652.96  Positive charged surface: 466.684  Negative charged surface: 186.276  Volume: 357.875
  Hydrophobic surface: 598.432  Hydrophilic surface: 54.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03366529
PUBCHEM-ZINC05737126