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NCID-ZINC04411120

 MMsINC code: MMs02385788
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)=316.192 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: 0.235668  Sterimol/B1: 2.36612  Sterimol/B2: 3.56858  Sterimol/B3: 4.3573
  Sterimol/B4: 9.40899  Sterimol/L: 12.9255 
 
 Surface and Volume Properties
  Accessible surface: 579.934  Positive charged surface: 436.039  Negative charged surface: 143.895  Volume: 388.625
  Hydrophobic surface: 526.019  Hydrophilic surface: 53.915
 
 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


MMs02385789
NCID-ZINC04411120