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PUBCHEM-ZINC05826883

 MMsINC code: MMs03403428
Type: Neutral
Formula: C24H25NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C2N(C(CC1)CC2)CC#C
InChI:   InChI=1/C24H25NO3/c1-2-17-25-20-13-15-21(25)22(16-14-20)28-23(26)24(27,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h1,3-12,20-22,27H,13-17H2/t20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.25327  SlogP: 3.40581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134363  Sterimol/B1: 2.27521  Sterimol/B2: 5.58795  Sterimol/B3: 5.88108
  Sterimol/B4: 5.92241  Sterimol/L: 16.5875 
 
 Surface and Volume Properties
  Accessible surface: 657.154  Positive charged surface: 379.595  Negative charged surface: 277.558  Volume: 377.5
  Hydrophobic surface: 597.302  Hydrophilic surface: 59.852
 
 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


MMs03403429
PUBCHEM-ZINC05826883