MMsINC Database Search


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MMsINC code: MMs03905978

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)NC(C)c2ccccc2)ccc1)C

InChI:

InChI=1/C17H18N2O3/c1-12(13-7-4-3-5-8-13)18-17(21)19-15-10-6-9-14(11-15)16(20)22-2/h3-12H,1-2H3,(H2,18,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1913 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.90503	SlogP: 3.4514	Reactive groups: 0

Topological Properties
Globularity: 0.0567806	Sterimol/B1: 2.01772	Sterimol/B2: 4.65811	Sterimol/B3: 5.03913
Sterimol/B4: 5.63074	Sterimol/L: 17.6019

Surface and Volume Properties
Accessible surface: 571.214	Positive charged surface: 359.684	Negative charged surface: 211.531	Volume: 292.25
Hydrophobic surface: 459.749	Hydrophilic surface: 111.465

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.