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CHEMSTAR-ZINC04043997

 MMsINC code: MMs01089079
Type: Tautomer
Formula: C28H32N2O3
SMILES:   O=C1C2C(=NC(C)=C(C(OC)=O)C2c2ccc(N(CC)CC)cc2)CC(C1)c1ccccc1
InChI:   InChI=1/C28H32N2O3/c1-5-30(6-2)22-14-12-20(13-15-22)26-25(28(32)33-4)18(3)29-23-16-21(17-24(31)27(23)26)19-10-8-7-9-11-19/h7-15,21,26-27H,5-6,16-17H2,1-4H3/t21-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.575 g/mol  logS: -5.15219  SlogP: 5.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13026  Sterimol/B1: 3.22416  Sterimol/B2: 4.01445  Sterimol/B3: 5.28644
  Sterimol/B4: 9.06753  Sterimol/L: 17.4691 
 
 Surface and Volume Properties
  Accessible surface: 736.244  Positive charged surface: 526.44  Negative charged surface: 209.804  Volume: 446.25
  Hydrophobic surface: 638.904  Hydrophilic surface: 97.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01089075
CHEMSTAR-ZINC04043997