MMsINC Database Search


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MMsINC code: MMs00852798

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1ccccc1C)Cc1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7502 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.76072	SlogP: 4.02709	Reactive groups: 0

Topological Properties
Globularity: 0.118137	Sterimol/B1: 2.88042	Sterimol/B2: 3.68633	Sterimol/B3: 5.04886
Sterimol/B4: 5.79216	Sterimol/L: 14.7679

Surface and Volume Properties
Accessible surface: 539.929	Positive charged surface: 343.794	Negative charged surface: 192.573	Volume: 285
Hydrophobic surface: 500.908	Hydrophilic surface: 39.021

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.