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NCID-ZINC01717434

 MMsINC code: MMs02342862
Type: Neutral
Formula: C23H29NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC(N(C)C)CCCC1
InChI:   InChI=1/C23H29NO3/c1-24(2)20-15-9-10-16-21(17-20)27-22(25)23(26,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20-21,26H,9-10,15-17H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.38755  SlogP: 4.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138765  Sterimol/B1: 3.4091  Sterimol/B2: 3.75972  Sterimol/B3: 5.21352
  Sterimol/B4: 8.01466  Sterimol/L: 15.4558 
 
 Surface and Volume Properties
  Accessible surface: 640.285  Positive charged surface: 440.847  Negative charged surface: 199.438  Volume: 376.125
  Hydrophobic surface: 595.724  Hydrophilic surface: 44.561
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02342863
NCID-ZINC01717434