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PUBCHEM-ZINC04690499

 MMsINC code: MMs03157385
Type: Neutral
Formula: C26H37N3O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)CN1CCC(CC1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C26H37N3O2/c1-3-28(4-2)18-15-27-26(30)24-13-16-29(17-14-24)20-23-11-8-12-25(19-23)31-21-22-9-6-5-7-10-22/h5-12,19,24H,3-4,13-18,20-21H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -4.10835  SlogP: 4.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562321  Sterimol/B1: 3.94575  Sterimol/B2: 5.34894  Sterimol/B3: 5.71415
  Sterimol/B4: 6.55517  Sterimol/L: 23.0933 
 
 Surface and Volume Properties
  Accessible surface: 817.902  Positive charged surface: 583.589  Negative charged surface: 234.313  Volume: 449.5
  Hydrophobic surface: 717.516  Hydrophilic surface: 100.386
 
 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


MMs03157386
PUBCHEM-ZINC04690499