MMsINC Database Search


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MMsINC code: MMs03072015

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CCCC)-c1cc(ccc1C)C

InChI:

InChI=1/C22H23NO2/c1-4-5-6-16-9-10-20-18(12-16)19(22(24)25)13-21(23-20)17-11-14(2)7-8-15(17)3/h7-13H,4-6H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8691 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -7.56587	SlogP: 4.22471	Reactive groups: 0

Topological Properties
Globularity: 0.0547459	Sterimol/B1: 3.13024	Sterimol/B2: 4.14498	Sterimol/B3: 4.75439
Sterimol/B4: 6.0935	Sterimol/L: 19.1505

Surface and Volume Properties
Accessible surface: 626.705	Positive charged surface: 368.656	Negative charged surface: 250.17	Volume: 341.75
Hydrophobic surface: 512.277	Hydrophilic surface: 114.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03072014
PUBCHEM-ZINC03757446