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PUBCHEM-ZINC06511891

 MMsINC code: MMs03776783
Type: Neutral
Formula: C26H29N3O5
SMILES:   OC=1N2CCCc3c2c(ccc3)C(=O)C=1C(=O)Nc1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C26H29N3O5/c1-3-28(4-2)15-16-34-26(33)18-10-12-19(13-11-18)27-24(31)21-23(30)20-9-5-7-17-8-6-14-29(22(17)20)25(21)32/h5,7,9-13,32H,3-4,6,8,14-16H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.534 g/mol  logS: -5.3276  SlogP: 3.54237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336371  Sterimol/B1: 3.16857  Sterimol/B2: 4.33624  Sterimol/B3: 4.5489
  Sterimol/B4: 5.89019  Sterimol/L: 22.2626 
 
 Surface and Volume Properties
  Accessible surface: 772.493  Positive charged surface: 510.762  Negative charged surface: 261.732  Volume: 442
  Hydrophobic surface: 587.506  Hydrophilic surface: 184.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03776784
PUBCHEM-ZINC06511891