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IFLAB-ZINC04148691

 MMsINC code: MMs02022537
Type: Tautomer
Formula: C27H29N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCC(CC2)Cc2ccccc2)c2ncccc2)c1C
InChI:   InChI=1/C27H29N3/c1-20-26(23-11-5-6-12-24(23)29-20)27(25-13-7-8-16-28-25)30-17-14-22(15-18-30)19-21-9-3-2-4-10-21/h2-13,16,22,27,29H,14-15,17-19H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -5.29383  SlogP: 6.01089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141382  Sterimol/B1: 2.32254  Sterimol/B2: 6.2017  Sterimol/B3: 6.62785
  Sterimol/B4: 6.77763  Sterimol/L: 15.6074 
 
 Surface and Volume Properties
  Accessible surface: 677.279  Positive charged surface: 438.371  Negative charged surface: 236.743  Volume: 412.75
  Hydrophobic surface: 652.74  Hydrophilic surface: 24.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02022536
IFLAB-ZINC04148691