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COMGENEX-ZINC00736966

 MMsINC code: MMs01125925
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCc1ccccc1)C
InChI:   InChI=1/C25H25N3O2/c1-18(26-17-16-19-10-4-3-5-11-19)24-27-21-13-7-6-12-20(21)25(29)28(24)22-14-8-9-15-23(22)30-2/h3-15,18,26H,16-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.88322  SlogP: 4.60637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137443  Sterimol/B1: 2.29308  Sterimol/B2: 6.2279  Sterimol/B3: 6.56576
  Sterimol/B4: 7.19268  Sterimol/L: 17.4296 
 
 Surface and Volume Properties
  Accessible surface: 691.035  Positive charged surface: 433.203  Negative charged surface: 257.832  Volume: 401
  Hydrophobic surface: 627.644  Hydrophilic surface: 63.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01125926
COMGENEX-ZINC00736966