MMsINC Database Search


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MMsINC code: MMs00822947

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C(\CC(C)C)/C

InChI:

InChI=1/C14H20N2O2/c1-10(2)9-11(3)15-16-14(17)12-5-7-13(18-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,16,17)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5323 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.36636	SlogP: 2.847	Reactive groups: 0

Topological Properties
Globularity: 0.0410318	Sterimol/B1: 2.14091	Sterimol/B2: 2.8387	Sterimol/B3: 3.60669
Sterimol/B4: 7.605	Sterimol/L: 14.6645

Surface and Volume Properties
Accessible surface: 508.486	Positive charged surface: 332.977	Negative charged surface: 175.51	Volume: 258.375
Hydrophobic surface: 401.228	Hydrophilic surface: 107.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.