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CHEMSTAR-ZINC04107965

 MMsINC code: MMs01103014
Type: Neutral
Formula: C29H25N5O3
SMILES:   O(CC(=O)N\N=C\c1c2c(n(c1)CC(=O)Nc1cc(ccc1)C)cccc2)c1c2ncccc2
ccc1
InChI:   InChI=1/C29H25N5O3/c1-20-7-4-10-23(15-20)32-27(35)18-34-17-22(24-11-2-3-12-25(24)34)16-31-33-28(36)19-37-26-13-5-8-21-9-6-14-30-29(21)26/h2-17H,18-19H2,1H3,(H,32,35)(H,33,36)/b31-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.551 g/mol  logS: -6.85777  SlogP: 4.93212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388351  Sterimol/B1: 2.81743  Sterimol/B2: 4.43234  Sterimol/B3: 5.9686
  Sterimol/B4: 6.80751  Sterimol/L: 26.1669 
 
 Surface and Volume Properties
  Accessible surface: 838.311  Positive charged surface: 514.252  Negative charged surface: 314.083  Volume: 472
  Hydrophobic surface: 684.983  Hydrophilic surface: 153.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.