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COMGENEX-ZINC04875364

 MMsINC code: MMs01165093
Type: Neutral
Formula: C25H38N2O3
SMILES:   O(C(=O)CCC)CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CCC(C)C
InChI:   InChI=1/C25H38N2O3/c1-5-9-25(29)30-19-24(28)18-26(15-13-20(2)3)17-23-12-8-14-27(23)16-22-11-7-6-10-21(22)4/h6-8,10-12,14,20,24,28H,5,9,13,15-19H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.59 g/mol  logS: -4.4777  SlogP: 4.92992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133519  Sterimol/B1: 3.59059  Sterimol/B2: 4.28492  Sterimol/B3: 6.43526
  Sterimol/B4: 9.48515  Sterimol/L: 19.3256 
 
 Surface and Volume Properties
  Accessible surface: 784.505  Positive charged surface: 543.701  Negative charged surface: 240.804  Volume: 444.5
  Hydrophobic surface: 636.359  Hydrophilic surface: 148.146
 
 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: 0
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Ions/Tautomers related molecules


MMs01165094
COMGENEX-ZINC04875364