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PUBCHEM-ZINC03688270

 MMsINC code: MMs03042620
Type: Neutral
Formula: C24H33N3
SMILES:   [nH]1c2c(c(CCCCN)c1-c1ccc(N(CC)CC)cc1)c(cc(c2)C)C
InChI:   InChI=1/C24H33N3/c1-5-27(6-2)20-12-10-19(11-13-20)24-21(9-7-8-14-25)23-18(4)15-17(3)16-22(23)26-24/h10-13,15-16,26H,5-9,14,25H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.549 g/mol  logS: -5.72956  SlogP: 5.57931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102303  Sterimol/B1: 2.37015  Sterimol/B2: 3.62478  Sterimol/B3: 6.58405
  Sterimol/B4: 9.388  Sterimol/L: 16.8639 
 
 Surface and Volume Properties
  Accessible surface: 691.182  Positive charged surface: 492.891  Negative charged surface: 193.531  Volume: 399.75
  Hydrophobic surface: 543.789  Hydrophilic surface: 147.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042621
PUBCHEM-ZINC03688270