MMsINC Database Search


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MMsINC code: MMs02704471

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

Oc1ccc(NC(=O)\C(=C\c2c3c(n(c2)CC)cccc3)\C#N)cc1

InChI:

InChI=1/C20H17N3O2/c1-2-23-13-15(18-5-3-4-6-19(18)23)11-14(12-21)20(25)22-16-7-9-17(24)10-8-16/h3-11,13,24H,2H2,1H3,(H,22,25)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7292 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.39682	SlogP: 4.17888	Reactive groups: 0

Topological Properties
Globularity: 0.0160412	Sterimol/B1: 2.11058	Sterimol/B2: 2.35555	Sterimol/B3: 4.37022
Sterimol/B4: 8.24857	Sterimol/L: 18.0734

Surface and Volume Properties
Accessible surface: 599.738	Positive charged surface: 331.148	Negative charged surface: 262.922	Volume: 321.25
Hydrophobic surface: 426.744	Hydrophilic surface: 172.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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.