MMsINC Database Search


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MMsINC code: MMs00623368

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N)c1cc(cc(C)c1C)C

InChI:

InChI=1/C18H20N2O3/c1-11-8-12(2)13(3)16(9-11)23-10-17(21)20-15-6-4-14(5-7-15)18(19)22/h4-9H,10H2,1-3H3,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5442 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.79212	SlogP: 2.72826	Reactive groups: 0

Topological Properties
Globularity: 0.0162957	Sterimol/B1: 2.205	Sterimol/B2: 2.55428	Sterimol/B3: 3.3977
Sterimol/B4: 7.56239	Sterimol/L: 18.1942

Surface and Volume Properties
Accessible surface: 582.982	Positive charged surface: 362.086	Negative charged surface: 220.897	Volume: 307.125
Hydrophobic surface: 433.887	Hydrophilic surface: 149.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.