MMsINC Database Search


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MMsINC code: MMs02158122

Type: Ionized
Formula: C₁₈H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccc(\N=C\c2ccc(N(CCC#N)C)cc2)cc1

InChI:

InChI=1/C18H17N3O2/c1-21(12-2-11-19)17-9-3-14(4-10-17)13-20-16-7-5-15(6-8-16)18(22)23/h3-10,13H,2,12H2,1H3,(H,22,23)/p-1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4284 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -3.72617	SlogP: 2.15058	Reactive groups: 0

Topological Properties
Globularity: 0.0409374	Sterimol/B1: 2.30031	Sterimol/B2: 3.4175	Sterimol/B3: 3.88609
Sterimol/B4: 7.24579	Sterimol/L: 19.0644

Surface and Volume Properties
Accessible surface: 580.838	Positive charged surface: 339.702	Negative charged surface: 241.135	Volume: 305.5
Hydrophobic surface: 388.897	Hydrophilic surface: 191.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02158121
MAYBRIDGE-ZINC01745298