MMsINC Database Search


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MMsINC code: MMs02598988

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

Oc1cc(Nc2c3cc(N(C)C)ccc3ncc2C(=O)[O-])ccc1

InChI:

InChI=1/C18H17N3O3/c1-21(2)12-6-7-16-14(9-12)17(15(10-19-16)18(23)24)20-11-4-3-5-13(22)8-11/h3-10,22H,1-2H3,(H,19,20)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.04 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -3.38905	SlogP: 2.1135	Reactive groups: 0

Topological Properties
Globularity: 0.102165	Sterimol/B1: 2.76322	Sterimol/B2: 4.3729	Sterimol/B3: 4.55484
Sterimol/B4: 7.89988	Sterimol/L: 11.9604

Surface and Volume Properties
Accessible surface: 533.659	Positive charged surface: 346.82	Negative charged surface: 185.089	Volume: 302.875
Hydrophobic surface: 381.893	Hydrophilic surface: 151.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02598987
OTAVA-ZINC05510978