MMsINC Database Search


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MMsINC code: MMs00068488

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCC(C)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O/c1-14(2)13-22-21(24)18-12-20(16-10-8-15(3)9-11-16)23-19-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1604 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.7194	SlogP: 4.59602	Reactive groups: 0

Topological Properties
Globularity: 0.0214376	Sterimol/B1: 2.35297	Sterimol/B2: 2.7408	Sterimol/B3: 3.35075
Sterimol/B4: 11.3198	Sterimol/L: 15.6183

Surface and Volume Properties
Accessible surface: 610.208	Positive charged surface: 357.625	Negative charged surface: 241.962	Volume: 332.25
Hydrophobic surface: 517.38	Hydrophilic surface: 92.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.