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IBS-ZINC02352296

 MMsINC code: MMs01840741
Type: Neutral
Formula: C27H23N5O3
SMILES:   O(C(=O)c1ccc(-n2c3nc4c(nc3c(C(=O)NCCc3ccccc3)c2N)cccc4)cc1)C
InChI:   InChI=1/C27H23N5O3/c1-35-27(34)18-11-13-19(14-12-18)32-24(28)22(26(33)29-16-15-17-7-3-2-4-8-17)23-25(32)31-21-10-6-5-9-20(21)30-23/h2-14H,15-16,28H2,1H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.513 g/mol  logS: -6.75964  SlogP: 3.91497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253293  Sterimol/B1: 2.56161  Sterimol/B2: 3.55273  Sterimol/B3: 3.87922
  Sterimol/B4: 11.6664  Sterimol/L: 22.7066 
 
 Surface and Volume Properties
  Accessible surface: 802.205  Positive charged surface: 490.521  Negative charged surface: 311.684  Volume: 441.75
  Hydrophobic surface: 635.884  Hydrophilic surface: 166.321
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.