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PUBCHEM-ZINC05160742

 MMsINC code: MMs03216306
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(C)c(cc1)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C23H30N2O4/c1-17-8-9-19(14-18(17)2)25-12-10-24(11-13-25)15-20(26)16-29-22-7-5-4-6-21(22)23(27)28-3/h4-9,14,20,26H,10-13,15-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.33077  SlogP: 2.65194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197015  Sterimol/B1: 3.36402  Sterimol/B2: 3.55142  Sterimol/B3: 4.3026
  Sterimol/B4: 6.7232  Sterimol/L: 21.2963 
 
 Surface and Volume Properties
  Accessible surface: 724.55  Positive charged surface: 529.303  Negative charged surface: 195.248  Volume: 401.375
  Hydrophobic surface: 637.764  Hydrophilic surface: 86.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03216307
PUBCHEM-ZINC05160742