MMsINC Database Search


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MMsINC code: MMs03099718

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(CC)C)c1ccc(cc1)-c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C18H22N2O2/c1-3-13(2)12-22-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18(19)20-21/h4-11,13,21H,3,12H2,1-2H3,(H2,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0797 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -5.17495	SlogP: 3.873	Reactive groups: 0

Topological Properties
Globularity: 0.0120354	Sterimol/B1: 2.42244	Sterimol/B2: 3.16145	Sterimol/B3: 3.83205
Sterimol/B4: 5.08167	Sterimol/L: 20.1762

Surface and Volume Properties
Accessible surface: 586.183	Positive charged surface: 359.482	Negative charged surface: 215.618	Volume: 307.625
Hydrophobic surface: 408.137	Hydrophilic surface: 178.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.