MMsINC Database Search


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MMsINC code: MMs00454025

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1N(c2c(cccc2)C(NCc2ccccc2)=C1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8188 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.72654	SlogP: 3.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0337229	Sterimol/B1: 2.348	Sterimol/B2: 2.54126	Sterimol/B3: 3.54181
Sterimol/B4: 8.479	Sterimol/L: 15.065

Surface and Volume Properties
Accessible surface: 515.573	Positive charged surface: 323.225	Negative charged surface: 192.348	Volume: 285
Hydrophobic surface: 462.805	Hydrophilic surface: 52.768

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.