MMsINC Database Search


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MMsINC code: MMs01754106

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(CC(=O)N\N=C/1\c2c(N(CC#C)C\1=O)cccc2)c1ccccc1C

InChI:

InChI=1/C20H17N3O3/c1-3-12-23-16-10-6-5-9-15(16)19(20(23)25)22-21-18(24)13-26-17-11-7-4-8-14(17)2/h1,4-11H,12-13H2,2H3,(H,21,24)/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.885 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.23783	SlogP: 1.87413	Reactive groups: 0

Topological Properties
Globularity: 0.0177032	Sterimol/B1: 3.07306	Sterimol/B2: 3.22991	Sterimol/B3: 3.76969
Sterimol/B4: 7.64035	Sterimol/L: 18.4996

Surface and Volume Properties
Accessible surface: 641.674	Positive charged surface: 347.932	Negative charged surface: 293.742	Volume: 333.375
Hydrophobic surface: 517.374	Hydrophilic surface: 124.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.