MMsINC Database Search


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MMsINC code: MMs01974735

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC)c1ccc(NCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H20N2O2/c1-3-21-16-10-8-14(9-11-16)18-12-17(20)19-15-6-4-13(2)5-7-15/h4-11,18H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3188 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.02928	SlogP: 3.44432	Reactive groups: 0

Topological Properties
Globularity: 0.00993157	Sterimol/B1: 2.54116	Sterimol/B2: 2.68475	Sterimol/B3: 3.43199
Sterimol/B4: 4.97467	Sterimol/L: 20.3036

Surface and Volume Properties
Accessible surface: 581.458	Positive charged surface: 378.493	Negative charged surface: 202.966	Volume: 292.375
Hydrophobic surface: 486.792	Hydrophilic surface: 94.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.