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PUBCHEM-ZINC05849883

 MMsINC code: MMs03416121
Type: Neutral
Formula: C25H33N3O3
SMILES:   O1CCN(CC1)CC(NC(=O)C(c1ccccc1)c1ccccc1)CN1CCOCC1
InChI:   InChI=1/C25H33N3O3/c29-25(24(21-7-3-1-4-8-21)22-9-5-2-6-10-22)26-23(19-27-11-15-30-16-12-27)20-28-13-17-31-18-14-28/h1-10,23-24H,11-20H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -3.61368  SlogP: 1.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176739  Sterimol/B1: 2.33842  Sterimol/B2: 3.28384  Sterimol/B3: 5.52354
  Sterimol/B4: 11.2465  Sterimol/L: 14.6056 
 
 Surface and Volume Properties
  Accessible surface: 694.152  Positive charged surface: 528.538  Negative charged surface: 165.614  Volume: 429.125
  Hydrophobic surface: 649.277  Hydrophilic surface: 44.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03416122
PUBCHEM-ZINC05849883