MMsINC Database Search


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MMsINC code: MMs00278084

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(CCCNC(=O)Cn1cc(c2c1cccc2)C=O)C

InChI:

InChI=1/C15H18N2O3/c1-20-8-4-7-16-15(19)10-17-9-12(11-18)13-5-2-3-6-14(13)17/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1117 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.09188	SlogP: 1.8729	Reactive groups: 1

Topological Properties
Globularity: 0.0482076	Sterimol/B1: 2.26135	Sterimol/B2: 4.24042	Sterimol/B3: 4.94135
Sterimol/B4: 5.6104	Sterimol/L: 17.2229

Surface and Volume Properties
Accessible surface: 546.385	Positive charged surface: 381.749	Negative charged surface: 158.646	Volume: 271
Hydrophobic surface: 420.999	Hydrophilic surface: 125.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.