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IFLAB-ZINC02666388

 MMsINC code: MMs01992873
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)c1ccccc1)cccc2)c1ccccc1C
InChI:   InChI=1/C27H27N3O2/c1-20-10-5-8-15-25(20)32-17-9-16-29-24-14-7-6-13-23(24)28-27(29)21-18-26(31)30(19-21)22-11-3-2-4-12-22/h2-8,10-15,21H,9,16-19H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.56816  SlogP: 5.60072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12873  Sterimol/B1: 2.07689  Sterimol/B2: 4.64218  Sterimol/B3: 6.76211
  Sterimol/B4: 10.533  Sterimol/L: 17.5623 
 
 Surface and Volume Properties
  Accessible surface: 756.846  Positive charged surface: 457.106  Negative charged surface: 299.74  Volume: 427.125
  Hydrophobic surface: 704.408  Hydrophilic surface: 52.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.