MMsINC Database Search


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MMsINC code: MMs02312814

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1C)C(C)C)Nc1ccc(cc1)C

InChI:

InChI=1/C18H22N2O/c1-12(2)15-8-7-14(4)17(11-15)20-18(21)19-16-9-5-13(3)6-10-16/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)=69.0567 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -5.3908	SlogP: 5.07084	Reactive groups: 0

Topological Properties
Globularity: 0.0407284	Sterimol/B1: 3.19202	Sterimol/B2: 3.41738	Sterimol/B3: 3.88454
Sterimol/B4: 7.2932	Sterimol/L: 15.5501

Surface and Volume Properties
Accessible surface: 564.948	Positive charged surface: 363.723	Negative charged surface: 201.225	Volume: 298.875
Hydrophobic surface: 471.416	Hydrophilic surface: 93.532

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.