MMsINC Database Search


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MMsINC code: MMs02739169

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N2O/c1-13(2)16-7-5-6-8-17(16)19-18(21)14-9-11-15(12-10-14)20(3)4/h5-13H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.468 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.47319	SlogP: 4.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0360865	Sterimol/B1: 2.43103	Sterimol/B2: 2.53673	Sterimol/B3: 4.78255
Sterimol/B4: 7.46857	Sterimol/L: 16.2311

Surface and Volume Properties
Accessible surface: 554.999	Positive charged surface: 378.889	Negative charged surface: 176.11	Volume: 300.75
Hydrophobic surface: 487.268	Hydrophilic surface: 67.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.