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NCID-ZINC04429665

 MMsINC code: MMs02387641
Type: Neutral
Formula: C22H27NO
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C22H27NO/c1-16-8-10-18(11-9-16)22(17-6-4-3-5-7-17)24-21-14-19-12-13-20(15-21)23(19)2/h3-11,19-22H,12-15H2,1-2H3/t19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.74555  SlogP: 4.82172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136116  Sterimol/B1: 2.12974  Sterimol/B2: 3.53782  Sterimol/B3: 4.00473
  Sterimol/B4: 9.42907  Sterimol/L: 15.6399 
 
 Surface and Volume Properties
  Accessible surface: 604.873  Positive charged surface: 412.344  Negative charged surface: 192.528  Volume: 342.625
  Hydrophobic surface: 601.835  Hydrophilic surface: 3.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02387642
NCID-ZINC04429665