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PUBCHEM-ZINC05967192

 MMsINC code: MMs03466985
Type: Neutral
Formula: C21H29NO3
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C21H29NO3/c1-22-17-11-12-18(22)14-19(13-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -4.22587  SlogP: 3.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145331  Sterimol/B1: 4.14867  Sterimol/B2: 4.17491  Sterimol/B3: 4.97511
  Sterimol/B4: 5.71259  Sterimol/L: 15.2282 
 
 Surface and Volume Properties
  Accessible surface: 583.391  Positive charged surface: 425.877  Negative charged surface: 157.514  Volume: 346.5
  Hydrophobic surface: 538.045  Hydrophilic surface: 45.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03466986
PUBCHEM-ZINC05967192