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IBS-ZINC02358602

 MMsINC code: MMs01842561
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(CCn1c2c(nc1NC(=O)c1ccccc1C)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C27H29N3O2/c1-19-9-5-6-10-22(19)25(31)29-26-28-23-11-7-8-12-24(23)30(26)17-18-32-21-15-13-20(14-16-21)27(2,3)4/h5-16H,17-18H2,1-4H3,(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -8.60854  SlogP: 6.23992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084817  Sterimol/B1: 2.56011  Sterimol/B2: 5.23388  Sterimol/B3: 6.10242
  Sterimol/B4: 10.4189  Sterimol/L: 18.1481 
 
 Surface and Volume Properties
  Accessible surface: 758.044  Positive charged surface: 464.928  Negative charged surface: 293.116  Volume: 434.125
  Hydrophobic surface: 653.458  Hydrophilic surface: 104.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.