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ASINEX-ZINC01359010

 MMsINC code: MMs00245370
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1ccc(cc1)CCN(C(=O)C1CCCCC1)CC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C25H29N3O3/c1-31-20-13-11-18(12-14-20)15-16-28(25(30)19-7-3-2-4-8-19)17-23-26-22-10-6-5-9-21(22)24(29)27-23/h5-6,9-14,19H,2-4,7-8,15-17H2,1H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.9923  SlogP: 4.12017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117654  Sterimol/B1: 3.58274  Sterimol/B2: 5.60355  Sterimol/B3: 6.7082
  Sterimol/B4: 6.9395  Sterimol/L: 17.8044 
 
 Surface and Volume Properties
  Accessible surface: 709.8  Positive charged surface: 485.603  Negative charged surface: 224.197  Volume: 414.125
  Hydrophobic surface: 606.198  Hydrophilic surface: 103.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00245371
ASINEX-ZINC01359010