MMsINC Database Search


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MMsINC code: MMs00481342

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C17H21N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(20)15(21)19-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5524 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.61531	SlogP: 2.89628	Reactive groups: 0

Topological Properties
Globularity: 0.110155	Sterimol/B1: 2.45577	Sterimol/B2: 3.42428	Sterimol/B3: 4.38652
Sterimol/B4: 8.48498	Sterimol/L: 16.4953

Surface and Volume Properties
Accessible surface: 589.84	Positive charged surface: 385.974	Negative charged surface: 203.866	Volume: 311.75
Hydrophobic surface: 418.087	Hydrophilic surface: 171.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.