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PUBCHEM-ZINC05072995

 MMsINC code: MMs03197038
Type: Neutral
Formula: C23H30N2O
SMILES:   O=C(NC(C)C)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H30N2O/c1-18(2)24-23(26)22-10-8-21(9-11-22)17-25-14-12-20(13-15-25)16-19-6-4-3-5-7-19/h3-11,18,20H,12-17H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -4.82841  SlogP: 4.54587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461112  Sterimol/B1: 3.26236  Sterimol/B2: 3.75851  Sterimol/B3: 5.59461
  Sterimol/B4: 6.09239  Sterimol/L: 18.8074 
 
 Surface and Volume Properties
  Accessible surface: 673.198  Positive charged surface: 456.204  Negative charged surface: 216.994  Volume: 376.75
  Hydrophobic surface: 586.909  Hydrophilic surface: 86.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03197039
PUBCHEM-ZINC05072995