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CHEMDIV-ZINC04099891

 MMsINC code: MMs00925868
Type: Neutral
Formula: C28H30N4O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N1CCN(CC1)c1ncccc1)c1ccc(OC)c
c1
InChI:   InChI=1/C28H30N4O4/c1-35-22-10-6-20(7-11-22)27-24(19-26(33)32(27)21-8-12-23(36-2)13-9-21)28(34)31-17-15-30(16-18-31)25-5-3-4-14-29-25/h3-14,24,27H,15-19H2,1-2H3/t24-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.572 g/mol  logS: -4.12717  SlogP: 3.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681742  Sterimol/B1: 2.35281  Sterimol/B2: 2.36182  Sterimol/B3: 5.54225
  Sterimol/B4: 9.98896  Sterimol/L: 21.6325 
 
 Surface and Volume Properties
  Accessible surface: 771.802  Positive charged surface: 564.076  Negative charged surface: 207.726  Volume: 464.625
  Hydrophobic surface: 676.733  Hydrophilic surface: 95.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.