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PUBCHEM-ZINC02018186

 MMsINC code: MMs02853884
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CCN(CC)CC)c1nc2c(cccc2)c(c1)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C24H29N3O2/c1-5-27(6-2)14-15-29-22-16-20(19-12-7-8-13-21(19)25-22)24(28)26-23-17(3)10-9-11-18(23)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.1783  SlogP: 4.82454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849885  Sterimol/B1: 2.31302  Sterimol/B2: 4.48544  Sterimol/B3: 6.09066
  Sterimol/B4: 8.89441  Sterimol/L: 16.7981 
 
 Surface and Volume Properties
  Accessible surface: 713.918  Positive charged surface: 474.151  Negative charged surface: 234.56  Volume: 402.875
  Hydrophobic surface: 629.796  Hydrophilic surface: 84.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02853885
PUBCHEM-ZINC02018186