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COMGENEX-ZINC04915774

 MMsINC code: MMs01168062
Type: Neutral
Formula: C25H33N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCCCCC)CC)c1ccc(cc1)CC
InChI:   InChI=1/C25H33N3O/c1-4-7-8-11-18-26-22(6-3)24-27-23-13-10-9-12-21(23)25(29)28(24)20-16-14-19(5-2)15-17-20/h9-10,12-17,22,26H,4-8,11,18H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -7.26902  SlogP: 5.88787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194337  Sterimol/B1: 3.1085  Sterimol/B2: 3.76948  Sterimol/B3: 7.27315
  Sterimol/B4: 10.1749  Sterimol/L: 17.517 
 
 Surface and Volume Properties
  Accessible surface: 738.12  Positive charged surface: 506.956  Negative charged surface: 231.164  Volume: 420.375
  Hydrophobic surface: 632.126  Hydrophilic surface: 105.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01168063
COMGENEX-ZINC04915774