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PUBCHEM-ZINC00702980

 MMsINC code: MMs02731316
Type: Tautomer
Formula: C28H27N3O4
SMILES:   o1c2c(cc1C(=O)C1C(N(CCCn3ccnc3)C(=O)C1=O)c1ccc(cc1)C(C)C)ccc
c2
InChI:   InChI=1/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,24-25H,5,13-14H2,1-2H3/t24-,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.541 g/mol  logS: -7.35789  SlogP: 5.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120593  Sterimol/B1: 2.70185  Sterimol/B2: 3.1284  Sterimol/B3: 4.8569
  Sterimol/B4: 10.0142  Sterimol/L: 17.3299 
 
 Surface and Volume Properties
  Accessible surface: 692.924  Positive charged surface: 453.768  Negative charged surface: 236.816  Volume: 451.625
  Hydrophobic surface: 524.157  Hydrophilic surface: 168.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02731315
PUBCHEM-ZINC00702980