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CHEMDIV-ZINC04570262

 MMsINC code: MMs00937989
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(NC1CCCC1)C(N(Cc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O/c1-17-12-14-19(15-13-17)21(22(25)23-20-10-6-7-11-20)24(2)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,20-21H,6-7,10-11,16H2,1-2H3,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.62664  SlogP: 4.58882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862431  Sterimol/B1: 2.10292  Sterimol/B2: 3.24847  Sterimol/B3: 3.76706
  Sterimol/B4: 11.1378  Sterimol/L: 16.1677 
 
 Surface and Volume Properties
  Accessible surface: 634.463  Positive charged surface: 427.553  Negative charged surface: 206.909  Volume: 363.25
  Hydrophobic surface: 607.476  Hydrophilic surface: 26.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00937990
CHEMDIV-ZINC04570262