MMsINC Database Search


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MMsINC code: MMs03642510

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1ccccc1C)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H18N2O/c1-13-7-3-5-9-16(13)19-18(21)12-20-14(2)11-15-8-4-6-10-17(15)20/h3-11H,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2782 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.03908	SlogP: 4.16324	Reactive groups: 0

Topological Properties
Globularity: 0.10872	Sterimol/B1: 2.49411	Sterimol/B2: 4.10668	Sterimol/B3: 4.69118
Sterimol/B4: 5.86356	Sterimol/L: 14.797

Surface and Volume Properties
Accessible surface: 535.753	Positive charged surface: 313.4	Negative charged surface: 216.357	Volume: 285.375
Hydrophobic surface: 509.909	Hydrophilic surface: 25.844

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.