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PUBCHEM-ZINC00750310

 MMsINC code: MMs02737346
Type: Neutral
Formula: C26H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H33N3O3/c1-19(30)28-22-9-10-25(24(17-22)26(31)27-18-23-8-5-15-32-23)29-13-11-21(12-14-29)16-20-6-3-2-4-7-20/h2-4,6-7,9-10,17,21,23H,5,8,11-16,18H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.568 g/mol  logS: -5.13442  SlogP: 4.01287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697377  Sterimol/B1: 2.5357  Sterimol/B2: 3.68424  Sterimol/B3: 4.99833
  Sterimol/B4: 11.4862  Sterimol/L: 18.7563 
 
 Surface and Volume Properties
  Accessible surface: 770.792  Positive charged surface: 549.641  Negative charged surface: 221.152  Volume: 438.75
  Hydrophobic surface: 676.298  Hydrophilic surface: 94.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.