MMsINC Database Search


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MMsINC code: MMs02884538

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C#N

InChI:

InChI=1/C14H18N2O2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9782 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.0283	SlogP: 2.64595	Reactive groups: 0

Topological Properties
Globularity: 0.131179	Sterimol/B1: 3.12626	Sterimol/B2: 3.96107	Sterimol/B3: 5.57366
Sterimol/B4: 5.61151	Sterimol/L: 12.4891

Surface and Volume Properties
Accessible surface: 506.62	Positive charged surface: 298.589	Negative charged surface: 208.031	Volume: 254
Hydrophobic surface: 350.295	Hydrophilic surface: 156.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.