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PUBCHEM-ZINC05634003

 MMsINC code: MMs03330743
Type: Neutral
Formula: C26H32N2O
SMILES:   Oc1ccc(cc1)CCNC1CCCc2c1[nH]c1c2cc(cc1)C1CCCCC1
InChI:   InChI=1/C26H32N2O/c29-21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25/h9-14,17,19,25,27-29H,1-8,15-16H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -6.57101  SlogP: 6.22634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303397  Sterimol/B1: 2.64011  Sterimol/B2: 3.17587  Sterimol/B3: 4.19557
  Sterimol/B4: 7.52004  Sterimol/L: 23.0485 
 
 Surface and Volume Properties
  Accessible surface: 717.377  Positive charged surface: 511.787  Negative charged surface: 200.284  Volume: 410
  Hydrophobic surface: 629.107  Hydrophilic surface: 88.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03330744
PUBCHEM-ZINC05634003