MMsINC Database Search


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MMsINC code: MMs00334859

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(Cc1ncccc1)C(=O)CC(CC(=O)N)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c18-16(20)10-14(13-6-2-1-3-7-13)11-17(21)22-12-15-8-4-5-9-19-15/h1-9,14H,10-12H2,(H2,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9621 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.40772	SlogP: 2.4405	Reactive groups: 1

Topological Properties
Globularity: 0.0641571	Sterimol/B1: 2.14123	Sterimol/B2: 3.47231	Sterimol/B3: 3.80742
Sterimol/B4: 7.55196	Sterimol/L: 16.6355

Surface and Volume Properties
Accessible surface: 565.093	Positive charged surface: 369.396	Negative charged surface: 195.697	Volume: 289.75
Hydrophobic surface: 424.994	Hydrophilic surface: 140.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.