MMsINC Database Search


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MMsINC code: MMs03001518

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H17N3O2/c1-13-3-5-15(6-4-13)19-11-17(18(12-22)20(23)24-19)14-7-9-16(10-8-14)21(25)26-2/h3-11H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4173 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.18702	SlogP: 3.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0216948	Sterimol/B1: 2.45854	Sterimol/B2: 3.03467	Sterimol/B3: 3.12455
Sterimol/B4: 8.96329	Sterimol/L: 18.501

Surface and Volume Properties
Accessible surface: 618.739	Positive charged surface: 371.351	Negative charged surface: 238.612	Volume: 335.375
Hydrophobic surface: 443.84	Hydrophilic surface: 174.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.