MMsINC Database Search


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MMsINC code: MMs02143366

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)NCC2CC2)cc1

InChI:

InChI=1/C18H20N2O2/c21-18(19-12-14-6-7-14)20-16-8-10-17(11-9-16)22-13-15-4-2-1-3-5-15/h1-5,8-11,14H,6-7,12-13H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5505 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.87518	SlogP: 4.0635	Reactive groups: 0

Topological Properties
Globularity: 0.0284503	Sterimol/B1: 2.45633	Sterimol/B2: 3.37668	Sterimol/B3: 3.66138
Sterimol/B4: 4.93942	Sterimol/L: 20.9319

Surface and Volume Properties
Accessible surface: 606.471	Positive charged surface: 380.256	Negative charged surface: 226.215	Volume: 302.875
Hydrophobic surface: 484.022	Hydrophilic surface: 122.449

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.