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ENAMINE-ZINC03225690

 MMsINC code: MMs01315901
Type: Neutral
Formula: C27H29N3O
SMILES:   O=C(NCC(CN(C)C)(C)C)c1cc(nc2c1cccc2)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H29N3O/c1-27(2,18-30(3)4)17-28-26(31)23-16-25(29-24-15-8-7-13-22(23)24)21-14-9-11-19-10-5-6-12-20(19)21/h5-16H,17-18H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -6.89581  SlogP: 5.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881109  Sterimol/B1: 3.4888  Sterimol/B2: 4.10946  Sterimol/B3: 4.89614
  Sterimol/B4: 9.27882  Sterimol/L: 17.9169 
 
 Surface and Volume Properties
  Accessible surface: 718.014  Positive charged surface: 455.379  Negative charged surface: 242.798  Volume: 423.375
  Hydrophobic surface: 646.375  Hydrophilic surface: 71.639
 
 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


MMs01315902
ENAMINE-ZINC03225690