MMsINC Database Search


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MMsINC code: MMs01621789

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1cc(ccc1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O/c1-13-5-4-6-15(11-13)20-18(21)10-9-14-12-19-17-8-3-2-7-16(14)17/h2-8,11-12,19H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1977 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.06208	SlogP: 4.04759	Reactive groups: 0

Topological Properties
Globularity: 0.0487613	Sterimol/B1: 2.39439	Sterimol/B2: 3.62763	Sterimol/B3: 4.4293
Sterimol/B4: 5.33522	Sterimol/L: 17.5754

Surface and Volume Properties
Accessible surface: 548.258	Positive charged surface: 334.905	Negative charged surface: 208.8	Volume: 284.375
Hydrophobic surface: 459.352	Hydrophilic surface: 88.906

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.