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CHEMDIV-ZINC04793432

 MMsINC code: MMs00956846
Type: Neutral
Formula: C29H29N3O3
SMILES:   O(CC)c1ccccc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C29H29N3O3/c1-4-35-25-16-10-5-11-19(25)17-30-28(33)26-21-13-6-7-14-22(21)29(34)32(3)27(26)23-18-31(2)24-15-9-8-12-20(23)24/h5-16,18,26-27H,4,17H2,1-3H3,(H,30,33)/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.569 g/mol  logS: -5.75332  SlogP: 5.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15491  Sterimol/B1: 2.64583  Sterimol/B2: 5.0944  Sterimol/B3: 5.34834
  Sterimol/B4: 8.88656  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 743.137  Positive charged surface: 494.174  Negative charged surface: 245.237  Volume: 460.5
  Hydrophobic surface: 659.208  Hydrophilic surface: 83.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.