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IBS-ZINC02117966

 MMsINC code: MMs01789278
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(C)c1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-32-24-14-8-6-12-20(24)25-26-21(19-11-5-7-13-22(19)29-26)17-23(30-25)27(31)28-16-15-18-9-3-2-4-10-18/h2-14,17,29H,15-16H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.8373  SlogP: 5.36417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055241  Sterimol/B1: 2.18424  Sterimol/B2: 3.66629  Sterimol/B3: 5.8026
  Sterimol/B4: 10.138  Sterimol/L: 20.1587 
 
 Surface and Volume Properties
  Accessible surface: 736.859  Positive charged surface: 436.598  Negative charged surface: 284.593  Volume: 414.375
  Hydrophobic surface: 666.32  Hydrophilic surface: 70.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.