MMsINC Database Search


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MMsINC code: MMs01976380

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O(C)c1cc2c(ncc(C(=O)[O-])c2Nc2ccccc2C)cc1

InChI:

InChI=1/C18H16N2O3/c1-11-5-3-4-6-15(11)20-17-13-9-12(23-2)7-8-16(13)19-10-14(17)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)=71.637 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.03444	SlogP: 2.65892	Reactive groups: 0

Topological Properties
Globularity: 0.126817	Sterimol/B1: 2.21083	Sterimol/B2: 5.08733	Sterimol/B3: 5.62183
Sterimol/B4: 7.14868	Sterimol/L: 11.9315

Surface and Volume Properties
Accessible surface: 528.798	Positive charged surface: 325.868	Negative charged surface: 200.114	Volume: 294.375
Hydrophobic surface: 425.132	Hydrophilic surface: 103.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01976379
IFLAB-ZINC00151352