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NCID-ZINC05065079

 MMsINC code: MMs02436528
Type: Neutral
Formula: C24H31NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCCN1CC(CC(C1)C)C
InChI:   InChI=1/C24H31NO3/c1-19-16-20(2)18-25(17-19)14-9-15-28-23(26)24(27,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,19-20,27H,9,14-18H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.58932  SlogP: 4.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671685  Sterimol/B1: 3.28574  Sterimol/B2: 3.93578  Sterimol/B3: 4.36053
  Sterimol/B4: 7.19843  Sterimol/L: 18.1401 
 
 Surface and Volume Properties
  Accessible surface: 704.562  Positive charged surface: 475.168  Negative charged surface: 229.394  Volume: 395.25
  Hydrophobic surface: 618.928  Hydrophilic surface: 85.634
 
 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


MMs02436529
NCID-ZINC05065079