MMsINC Database Search


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MMsINC code: MMs00608215

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CC)cc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3206 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.23776	SlogP: 3.0197	Reactive groups: 0

Topological Properties
Globularity: 0.0355138	Sterimol/B1: 2.46798	Sterimol/B2: 3.5419	Sterimol/B3: 3.91364
Sterimol/B4: 4.2521	Sterimol/L: 17.7173

Surface and Volume Properties
Accessible surface: 514.517	Positive charged surface: 356.492	Negative charged surface: 158.025	Volume: 257
Hydrophobic surface: 373.749	Hydrophilic surface: 140.768

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