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NCID-ZINC01717432

 MMsINC code: MMs02342858
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)=138.08 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: 0.122195  Sterimol/B1: 2.86709  Sterimol/B2: 5.40371  Sterimol/B3: 5.47616
  Sterimol/B4: 6.58156  Sterimol/L: 15.1398 
 
 Surface and Volume Properties
  Accessible surface: 648.821  Positive charged surface: 446.052  Negative charged surface: 202.769  Volume: 377.875
  Hydrophobic surface: 607.81  Hydrophilic surface: 41.011
 
 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


MMs02342859
NCID-ZINC01717432