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IBS-ZINC02429778

 MMsINC code: MMs01861353
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(CN1CC(N(CC1)c1cc(ccc1)C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C24H29N3O/c1-16-6-5-7-20(12-16)27-11-10-26(14-18(27)3)15-23(28)24-19(4)25-22-13-17(2)8-9-21(22)24/h5-9,12-13,18,25H,10-11,14-15H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.33661  SlogP: 4.48656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641693  Sterimol/B1: 2.15225  Sterimol/B2: 4.87983  Sterimol/B3: 5.87089
  Sterimol/B4: 6.48546  Sterimol/L: 19.3551 
 
 Surface and Volume Properties
  Accessible surface: 684.351  Positive charged surface: 447.759  Negative charged surface: 231.753  Volume: 391.875
  Hydrophobic surface: 607.854  Hydrophilic surface: 76.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.