MMsINC Database Search


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MMsINC code: MMs02641938

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3414 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.171	SlogP: 1.47927	Reactive groups: 0

Topological Properties
Globularity: 0.136774	Sterimol/B1: 2.15218	Sterimol/B2: 3.41402	Sterimol/B3: 3.98141
Sterimol/B4: 11.4744	Sterimol/L: 13.5522

Surface and Volume Properties
Accessible surface: 557.992	Positive charged surface: 345.068	Negative charged surface: 212.924	Volume: 290.625
Hydrophobic surface: 435.596	Hydrophilic surface: 122.396

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.