MMsINC Database Search


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MMsINC code: MMs01974421

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)Nc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C17H18N2O3/c1-22-16(20)15(12-13-8-4-2-5-9-13)19-17(21)18-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H2,18,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6489 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.66573	SlogP: 2.59237	Reactive groups: 0

Topological Properties
Globularity: 0.133775	Sterimol/B1: 1.99497	Sterimol/B2: 3.83859	Sterimol/B3: 3.98785
Sterimol/B4: 10.9586	Sterimol/L: 13.8509

Surface and Volume Properties
Accessible surface: 566.966	Positive charged surface: 354.934	Negative charged surface: 212.032	Volume: 292.375
Hydrophobic surface: 491.76	Hydrophilic surface: 75.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.