MMsINC Database Search


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MMsINC code: MMs00129141

Type: Ionized
Formula: C₁₈H₁₂NO₂-

SMILES:

O=C([O-])c1c2CCc3c(-c2nc2c1cccc2)cccc3

InChI:

InChI=1/C18H13NO2/c20-18(21)16-13-7-3-4-8-15(13)19-17-12-6-2-1-5-11(12)9-10-14(16)17/h1-8H,9-10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0201 kcal/mol

Physical Properties
Molecular Weight: 274.299 g/mol	logS: -5.1308	SlogP: 2.36384	Reactive groups: 0

Topological Properties
Globularity: 0.0243417	Sterimol/B1: 3.10174	Sterimol/B2: 3.12455	Sterimol/B3: 3.51473
Sterimol/B4: 6.31138	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 477.504	Positive charged surface: 239.012	Negative charged surface: 228.478	Volume: 259.875
Hydrophobic surface: 386.536	Hydrophilic surface: 90.968

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:

MMs00129140
ASINEX-ZINC00411613