MMsINC Database Search


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MMsINC code: MMs02339109

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(C(NC(=O)Nc1ccccc1)C)c1ccccc1)C

InChI:

InChI=1/C17H20N2O2/c1-13(16(21-2)14-9-5-3-6-10-14)18-17(20)19-15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H2,18,19,20)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7768 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.66594	SlogP: 3.6798	Reactive groups: 0

Topological Properties
Globularity: 0.12933	Sterimol/B1: 2.00568	Sterimol/B2: 2.61029	Sterimol/B3: 4.74992
Sterimol/B4: 8.76787	Sterimol/L: 14.7372

Surface and Volume Properties
Accessible surface: 544.428	Positive charged surface: 354.917	Negative charged surface: 189.511	Volume: 289.875
Hydrophobic surface: 484.126	Hydrophilic surface: 60.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.