MMsINC Database Search


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MMsINC code: MMs00065435

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCn2cccc2)cc1)C

InChI:

InChI=1/C15H16N2O3/c1-20-15(19)12-4-6-13(7-5-12)16-14(18)8-11-17-9-2-3-10-17/h2-7,9-10H,8,11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5401 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -1.98219	SlogP: 2.5699	Reactive groups: 0

Topological Properties
Globularity: 0.0236005	Sterimol/B1: 3.04404	Sterimol/B2: 3.1065	Sterimol/B3: 3.7265
Sterimol/B4: 3.96604	Sterimol/L: 18.9301

Surface and Volume Properties
Accessible surface: 537.688	Positive charged surface: 348.88	Negative charged surface: 188.808	Volume: 266.375
Hydrophobic surface: 420.499	Hydrophilic surface: 117.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.