MMsINC Database Search


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MMsINC code: MMs02873173

Type: Ionized
Formula: C₂₄H₂₄NO₂-

SMILES:

O=C([O-])c1c2cc(ccc2nc(-c2ccc(cc2)C2CCCCC2)c1C)C

InChI:

InChI=1/C24H25NO2/c1-15-8-13-21-20(14-15)22(24(26)27)16(2)23(25-21)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h8-14,17H,3-7H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7773 kcal/mol

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -8.18082	SlogP: 4.92984	Reactive groups: 0

Topological Properties
Globularity: 0.0339124	Sterimol/B1: 3.17771	Sterimol/B2: 3.43554	Sterimol/B3: 3.71844
Sterimol/B4: 6.72937	Sterimol/L: 19.2896

Surface and Volume Properties
Accessible surface: 641.77	Positive charged surface: 393.09	Negative charged surface: 242.647	Volume: 366.875
Hydrophobic surface: 554.615	Hydrophilic surface: 87.155

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:

MMs02873172
PUBCHEM-ZINC02111618