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NCID-ZINC01850158

 MMsINC code: MMs02371589
Type: Tautomer
Formula: C30H32N2O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)/C(/O)=C\C(=O)c1c2c(n(C)c1-c1ccccc1)cc
cc2
InChI:   InChI=1/C30H32N2O3/c1-4-32(5-2)19-20-35-24-17-15-22(16-18-24)27(33)21-28(34)29-25-13-9-10-14-26(25)31(3)30(29)23-11-7-6-8-12-23/h6-18,21,33H,4-5,19-20H2,1-3H3/b27-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.597 g/mol  logS: -6.81937  SlogP: 6.7069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445279  Sterimol/B1: 2.52453  Sterimol/B2: 5.77187  Sterimol/B3: 6.00819
  Sterimol/B4: 6.67158  Sterimol/L: 19.6561 
 
 Surface and Volume Properties
  Accessible surface: 775.342  Positive charged surface: 503.922  Negative charged surface: 266.011  Volume: 474.375
  Hydrophobic surface: 676.143  Hydrophilic surface: 99.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02371585
NCID-ZINC01850158