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CHEMDIV-ZINC01904951

 MMsINC code: MMs00869299
Type: Neutral
Formula: C24H29N3O
SMILES:   O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C24H29N3O/c1-16-14-27(15-17(2)28-16)23-20-8-6-7-9-21(20)25-22(26-23)18-10-12-19(13-11-18)24(3,4)5/h6-13,16-17H,14-15H2,1-5H3/t16-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -8.02423  SlogP: 5.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974559  Sterimol/B1: 2.18889  Sterimol/B2: 2.39589  Sterimol/B3: 7.22597
  Sterimol/B4: 10.3205  Sterimol/L: 15.4976 
 
 Surface and Volume Properties
  Accessible surface: 687.607  Positive charged surface: 453.353  Negative charged surface: 223.986  Volume: 392
  Hydrophobic surface: 556.04  Hydrophilic surface: 131.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.