MMsINC Database Search


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MMsINC code: MMs00087059

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccc(Nc2nc3cc(ccc3cc2C)C)cc1

InChI:

InChI=1/C18H16N2O2/c1-11-3-4-14-10-12(2)17(20-16(14)9-11)19-15-7-5-13(6-8-15)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8366 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.76924	SlogP: 2.95874	Reactive groups: 0

Topological Properties
Globularity: 0.0256416	Sterimol/B1: 2.23601	Sterimol/B2: 2.54078	Sterimol/B3: 3.0817
Sterimol/B4: 9.00908	Sterimol/L: 15.9054

Surface and Volume Properties
Accessible surface: 542.468	Positive charged surface: 284.752	Negative charged surface: 252.55	Volume: 286.5
Hydrophobic surface: 426.689	Hydrophilic surface: 115.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00087058
ASINEX-ZINC00183518