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NCID-ZINC04411121

 MMsINC code: MMs02385790
Type: Neutral
Formula: C24H32N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(O)(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H32N2O3/c1-24(27,21-10-6-3-7-11-21)23(26-14-18-29-19-15-26)22(20-8-4-2-5-9-20)25-12-16-28-17-13-25/h2-11,22-23,27H,12-19H2,1H3/t22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=302.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -3.62975  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240945  Sterimol/B1: 2.23589  Sterimol/B2: 2.79907  Sterimol/B3: 4.78852
  Sterimol/B4: 8.75875  Sterimol/L: 13.3776 
 
 Surface and Volume Properties
  Accessible surface: 567.61  Positive charged surface: 442.573  Negative charged surface: 125.037  Volume: 390.625
  Hydrophobic surface: 506.867  Hydrophilic surface: 60.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02385791
NCID-ZINC04411121