MMsINC Database Search


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MMsINC code: MMs00590391

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C18H22N2O2/c1-13(2)22-17-10-8-15(9-11-17)19-12-18(21)20-16-6-4-14(3)5-7-16/h4-11,13,19H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7182 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.35649	SlogP: 3.83282	Reactive groups: 0

Topological Properties
Globularity: 0.0182965	Sterimol/B1: 2.6338	Sterimol/B2: 3.28453	Sterimol/B3: 3.38405
Sterimol/B4: 5.03313	Sterimol/L: 20.4875

Surface and Volume Properties
Accessible surface: 605.804	Positive charged surface: 386.888	Negative charged surface: 218.916	Volume: 307
Hydrophobic surface: 494.543	Hydrophilic surface: 111.261

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.