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IBS-ZINC01833012

 MMsINC code: MMs01778215
Type: Neutral
Formula: C27H25N5O3
SMILES:   O=C1NN=C(c2c1cccc2)C(NC(=O)c1ccccc1)C(=O)N\N=C/c1ccc(cc1)C(C
)C
InChI:   InChI=1/C27H25N5O3/c1-17(2)19-14-12-18(13-15-19)16-28-31-27(35)24(29-25(33)20-8-4-3-5-9-20)23-21-10-6-7-11-22(21)26(34)32-30-23/h3-17,24H,1-2H3,(H,29,33)(H,31,35)(H,32,34)/b28-16-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.529 g/mol  logS: -7.81599  SlogP: 3.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155858  Sterimol/B1: 3.22789  Sterimol/B2: 3.4397  Sterimol/B3: 6.50595
  Sterimol/B4: 10.1062  Sterimol/L: 17.316 
 
 Surface and Volume Properties
  Accessible surface: 763.247  Positive charged surface: 431.443  Negative charged surface: 331.803  Volume: 446.625
  Hydrophobic surface: 528.594  Hydrophilic surface: 234.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.