MMsINC Database Search


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MMsINC code: MMs01394841

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C18H22N2O2/c1-13-6-5-7-16(12-13)22-15-10-8-14(9-11-15)19-17(21)20-18(2,3)4/h5-12H,1-4H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2698 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.66645	SlogP: 4.70732	Reactive groups: 0

Topological Properties
Globularity: 0.0460673	Sterimol/B1: 2.9591	Sterimol/B2: 3.51058	Sterimol/B3: 4.13318
Sterimol/B4: 4.69586	Sterimol/L: 18.749

Surface and Volume Properties
Accessible surface: 579.037	Positive charged surface: 373.463	Negative charged surface: 205.574	Volume: 307.625
Hydrophobic surface: 478.48	Hydrophilic surface: 100.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.