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CHEMDIV-ZINC04793435

 MMsINC code: MMs00956848
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.352 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: 0.0967774  Sterimol/B1: 2.49982  Sterimol/B2: 2.66885  Sterimol/B3: 4.72307
  Sterimol/B4: 12.1898  Sterimol/L: 16.7141 
 
 Surface and Volume Properties
  Accessible surface: 710.485  Positive charged surface: 447.961  Negative charged surface: 259.516  Volume: 460.125
  Hydrophobic surface: 637.509  Hydrophilic surface: 72.976
 
 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.