MMsINC Database Search


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MMsINC code: MMs02145898

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2cc(cnc2)C#Cc2ccccc2)cc1

InChI:

InChI=1/C21H17N3O2/c1-26-20-11-9-18(10-12-20)23-21(25)24-19-13-17(14-22-15-19)8-7-16-5-3-2-4-6-16/h2-6,9-15H,1H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.952 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.71399	SlogP: 4.13401	Reactive groups: 0

Topological Properties
Globularity: 0.0283258	Sterimol/B1: 2.83987	Sterimol/B2: 3.51122	Sterimol/B3: 3.80979
Sterimol/B4: 9.77418	Sterimol/L: 18.8241

Surface and Volume Properties
Accessible surface: 651.399	Positive charged surface: 422.034	Negative charged surface: 229.365	Volume: 338.875
Hydrophobic surface: 563.853	Hydrophilic surface: 87.546

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.