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NCID-ZINC04428783

 MMsINC code: MMs02387036
Type: Neutral
Formula: C24H33N3O
SMILES:   O(C)c1cc2c(nc3c(ccc(c3)C)c2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C24H33N3O/c1-6-27(7-2)14-8-9-18(4)25-24-20-12-10-17(3)15-23(20)26-22-13-11-19(28-5)16-21(22)24/h10-13,15-16,18H,6-9,14H2,1-5H3,(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.548 g/mol  logS: -5.42392  SlogP: 5.62742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114578  Sterimol/B1: 3.82778  Sterimol/B2: 4.50948  Sterimol/B3: 6.29115
  Sterimol/B4: 8.59466  Sterimol/L: 17.6224 
 
 Surface and Volume Properties
  Accessible surface: 693.859  Positive charged surface: 502.013  Negative charged surface: 186.023  Volume: 406.5
  Hydrophobic surface: 585.605  Hydrophilic surface: 108.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02387037
NCID-ZINC04428783