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PUBCHEM-ZINC05973437

 MMsINC code: MMs03468985
Type: Neutral
Formula: C21H31NO2
SMILES:   O(C)c1c2c(cccc2)c(cc1)C(O)CN(CCCC)CCCC
InChI:   InChI=1/C21H31NO2/c1-4-6-14-22(15-7-5-2)16-20(23)18-12-13-21(24-3)19-11-9-8-10-17(18)19/h8-13,20,23H,4-7,14-16H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -5.07045  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566676  Sterimol/B1: 2.46297  Sterimol/B2: 2.48769  Sterimol/B3: 4.53673
  Sterimol/B4: 8.35131  Sterimol/L: 17.6344 
 
 Surface and Volume Properties
  Accessible surface: 627.433  Positive charged surface: 449.54  Negative charged surface: 168.361  Volume: 358.875
  Hydrophobic surface: 541.733  Hydrophilic surface: 85.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03468986
PUBCHEM-ZINC05973437