MMsINC Database Search


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MMsINC code: MMs02964129

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-7-9-14(10-8-12)19-17(22)16(21)18-11-15(20)13-5-3-2-4-6-13/h2-10,15,20H,11H2,1H3,(H,18,21)(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3689 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.79882	SlogP: 1.87882	Reactive groups: 0

Topological Properties
Globularity: 0.0272333	Sterimol/B1: 3.12457	Sterimol/B2: 3.15844	Sterimol/B3: 3.70958
Sterimol/B4: 4.63311	Sterimol/L: 19.8536

Surface and Volume Properties
Accessible surface: 581.883	Positive charged surface: 337.817	Negative charged surface: 244.066	Volume: 289.5
Hydrophobic surface: 445.625	Hydrophilic surface: 136.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.