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NCID-ZINC01635238

 MMsINC code: MMs02279032
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C)c1ccc(OC)cc1C(NC(C)c1ccccc1)CC(C)C
InChI:   InChI=1/C21H29NO2/c1-15(2)13-20(22-16(3)17-9-7-6-8-10-17)19-14-18(23-4)11-12-21(19)24-5/h6-12,14-16,20,22H,13H2,1-5H3/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.88067  SlogP: 5.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266945  Sterimol/B1: 2.73654  Sterimol/B2: 3.8435  Sterimol/B3: 4.91816
  Sterimol/B4: 9.64149  Sterimol/L: 13.6707 
 
 Surface and Volume Properties
  Accessible surface: 622.512  Positive charged surface: 448.92  Negative charged surface: 173.593  Volume: 357.125
  Hydrophobic surface: 556.513  Hydrophilic surface: 65.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02279033
NCID-ZINC01635238