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PUBCHEM-ZINC01702428

 MMsINC code: MMs02818830
Type: Neutral
Formula: C28H23N3O2
SMILES:   O=C1N(CCCn2c3c(c4c2cccc4)c(c2c(ccnc2)c3C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C28H23N3O2/c1-17-23-16-29-13-12-19(23)18(2)26-25(17)22-10-5-6-11-24(22)30(26)14-7-15-31-27(32)20-8-3-4-9-21(20)28(31)33/h3-6,8-13,16H,7,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.511 g/mol  logS: -7.21556  SlogP: 5.91224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106385  Sterimol/B1: 2.4221  Sterimol/B2: 5.10499  Sterimol/B3: 5.5463
  Sterimol/B4: 8.99169  Sterimol/L: 17.0915 
 
 Surface and Volume Properties
  Accessible surface: 685.143  Positive charged surface: 389.918  Negative charged surface: 273.556  Volume: 417.75
  Hydrophobic surface: 596.534  Hydrophilic surface: 88.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.