MMsINC Database Search


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MMsINC code: MMs01791303

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C20H17N3O2/c1-25-14-8-6-13(7-9-14)11-22-20(24)18-10-16-15-4-2-3-5-17(15)23-19(16)12-21-18/h2-10,12,23H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2489 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.38065	SlogP: 3.9211	Reactive groups: 0

Topological Properties
Globularity: 0.0277138	Sterimol/B1: 2.82097	Sterimol/B2: 2.83303	Sterimol/B3: 4.6266
Sterimol/B4: 5.79245	Sterimol/L: 20.4804

Surface and Volume Properties
Accessible surface: 608.399	Positive charged surface: 386.642	Negative charged surface: 211.898	Volume: 318.75
Hydrophobic surface: 506.678	Hydrophilic surface: 101.721

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.