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NCID-ZINC04974920

 MMsINC code: MMs02422977
Type: Neutral
Formula: C21H27NO2
SMILES:   OC(CC1NC(CCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-24H,7,12-15H2/t18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.64589  SlogP: 3.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131721  Sterimol/B1: 2.18837  Sterimol/B2: 3.16486  Sterimol/B3: 4.4242
  Sterimol/B4: 8.80663  Sterimol/L: 16.3311 
 
 Surface and Volume Properties
  Accessible surface: 584.624  Positive charged surface: 365.942  Negative charged surface: 218.682  Volume: 339.375
  Hydrophobic surface: 541.856  Hydrophilic surface: 42.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02422978
NCID-ZINC04974920