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ASINEX-ZINC02841598

 MMsINC code: MMs00279067
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C21H27N3O4/c1-16(25)17-6-7-19(20(13-17)27-2)28-15-18(26)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,26H,9-12,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -2.41697  SlogP: 1.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195327  Sterimol/B1: 2.03817  Sterimol/B2: 2.85134  Sterimol/B3: 4.08593
  Sterimol/B4: 8.1173  Sterimol/L: 22.0684 
 
 Surface and Volume Properties
  Accessible surface: 690.979  Positive charged surface: 516.574  Negative charged surface: 174.404  Volume: 376.625
  Hydrophobic surface: 572.52  Hydrophilic surface: 118.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00279068
ASINEX-ZINC02841598