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COMGENEX-ZINC00736916

 MMsINC code: MMs01125874
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCc1ccccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C25H25N3O/c1-18-9-8-12-21(17-18)28-24(27-23-14-7-6-13-22(23)25(28)29)19(2)26-16-15-20-10-4-3-5-11-20/h3-14,17,19,26H,15-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.30676  SlogP: 4.90619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133803  Sterimol/B1: 2.1808  Sterimol/B2: 2.47292  Sterimol/B3: 6.14589
  Sterimol/B4: 10.5366  Sterimol/L: 17.8374 
 
 Surface and Volume Properties
  Accessible surface: 689.327  Positive charged surface: 414.904  Negative charged surface: 274.424  Volume: 395.375
  Hydrophobic surface: 625.007  Hydrophilic surface: 64.32
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01125875
COMGENEX-ZINC00736916