MMsINC Database Search


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MMsINC code: MMs00509845

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1C2=C(C(C(C#N)=C1N)c1ccc(N(C)C)cc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C21H17N3O3/c1-24(2)13-9-7-12(8-10-13)17-15(11-22)20(23)27-19-14-5-3-4-6-16(14)26-21(25)18(17)19/h3-10,17H,23H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4954 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.67304	SlogP: 2.89058	Reactive groups: 0

Topological Properties
Globularity: 0.156694	Sterimol/B1: 3.662	Sterimol/B2: 4.26156	Sterimol/B3: 4.41568
Sterimol/B4: 7.81897	Sterimol/L: 15.7502

Surface and Volume Properties
Accessible surface: 584.953	Positive charged surface: 378.66	Negative charged surface: 206.293	Volume: 334.625
Hydrophobic surface: 420.499	Hydrophilic surface: 164.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.