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CHEMDIV-ZINC04910521

 MMsINC code: MMs00964376
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(C(C)C)CCCNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H29N3O2/c1-4-18-10-12-19(13-11-18)26-23-16-21(20-8-5-6-9-22(20)27-23)24(28)25-14-7-15-29-17(2)3/h5-6,8-13,16-17H,4,7,14-15H2,1-3H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -6.0391  SlogP: 5.08567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219238  Sterimol/B1: 2.42144  Sterimol/B2: 2.44033  Sterimol/B3: 4.29265
  Sterimol/B4: 10.4267  Sterimol/L: 22.1697 
 
 Surface and Volume Properties
  Accessible surface: 740.385  Positive charged surface: 497.969  Negative charged surface: 237.169  Volume: 406.75
  Hydrophobic surface: 598.818  Hydrophilic surface: 141.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.