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PUBCHEM-ZINC01281045

 MMsINC code: MMs02792944
Type: Neutral
Formula: C27H29N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCC(CC2)Cc2ccccc2)c2ccncc2)c1C
InChI:   InChI=1/C27H29N3/c1-20-26(24-9-5-6-10-25(24)29-20)27(23-11-15-28-16-12-23)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-12,15-16,22,27,29H,13-14,17-19H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -5.14091  SlogP: 6.01089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153905  Sterimol/B1: 2.32357  Sterimol/B2: 5.77819  Sterimol/B3: 6.52575
  Sterimol/B4: 6.78672  Sterimol/L: 15.278 
 
 Surface and Volume Properties
  Accessible surface: 670.379  Positive charged surface: 453.683  Negative charged surface: 213.959  Volume: 415.125
  Hydrophobic surface: 629.011  Hydrophilic surface: 41.368
 
 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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Ions/Tautomers related molecules


MMs02792945
PUBCHEM-ZINC01281045