MMsINC Database Search


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MMsINC code: MMs01673701

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1c(cccc1C)C)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7443 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.02718	SlogP: 3.96591	Reactive groups: 0

Topological Properties
Globularity: 0.131475	Sterimol/B1: 2.36578	Sterimol/B2: 3.34419	Sterimol/B3: 4.42516
Sterimol/B4: 7.12716	Sterimol/L: 14.3411

Surface and Volume Properties
Accessible surface: 524.056	Positive charged surface: 315.466	Negative charged surface: 205.69	Volume: 283.875
Hydrophobic surface: 456.916	Hydrophilic surface: 67.14

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.