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CHEMDIV-ZINC02707530

 MMsINC code: MMs00885116
Type: Neutral
Formula: C24H29N3O3
SMILES:   OC(CN(CC(O)Cn1c2c(cccc2)cc1)CCO)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C24H29N3O3/c28-14-13-25(15-21(29)17-26-11-9-19-5-1-3-7-23(19)26)16-22(30)18-27-12-10-20-6-2-4-8-24(20)27/h1-12,21-22,28-30H,13-18H2/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -2.83731  SlogP: 2.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129721  Sterimol/B1: 2.46659  Sterimol/B2: 3.93586  Sterimol/B3: 5.70131
  Sterimol/B4: 9.33469  Sterimol/L: 17.447 
 
 Surface and Volume Properties
  Accessible surface: 707.411  Positive charged surface: 452.997  Negative charged surface: 243.397  Volume: 408.25
  Hydrophobic surface: 590.006  Hydrophilic surface: 117.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00885117
CHEMDIV-ZINC02707530