MMsINC Database Search


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MMsINC code: MMs02755971

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)CC(C)C

InChI:

InChI=1/C21H21NO2/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(23)24)17-11-14(3)4-9-19(17)22-20/h4-9,11-13H,10H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2311 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -7.09195	SlogP: 3.77219	Reactive groups: 0

Topological Properties
Globularity: 0.0262222	Sterimol/B1: 3.24208	Sterimol/B2: 3.44197	Sterimol/B3: 3.63509
Sterimol/B4: 6.53707	Sterimol/L: 18.4005

Surface and Volume Properties
Accessible surface: 593.38	Positive charged surface: 335.378	Negative charged surface: 248.143	Volume: 326
Hydrophobic surface: 458.574	Hydrophilic surface: 134.806

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:

MMs02755970
PUBCHEM-ZINC01009204