MMsINC Database Search


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MMsINC code: MMs02740516

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CC)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-2-12-8-9-16-14(10-12)15(18(20)21)11-17(19-16)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7893 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.58759	SlogP: 2.82767	Reactive groups: 0

Topological Properties
Globularity: 0.0287008	Sterimol/B1: 2.15614	Sterimol/B2: 3.59394	Sterimol/B3: 3.75722
Sterimol/B4: 6.13946	Sterimol/L: 16.3993

Surface and Volume Properties
Accessible surface: 514.514	Positive charged surface: 267.128	Negative charged surface: 238.594	Volume: 272.375
Hydrophobic surface: 393.061	Hydrophilic surface: 121.453

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:

MMs02740515
PUBCHEM-ZINC00874559