MMsINC Database Search


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MMsINC code: MMs00000692

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCc1c2c([nH]c1-c1ccccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9829 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.28492	SlogP: 3.51347	Reactive groups: 0

Topological Properties
Globularity: 0.110298	Sterimol/B1: 2.31548	Sterimol/B2: 3.36232	Sterimol/B3: 3.92225
Sterimol/B4: 9.46591	Sterimol/L: 13.9905

Surface and Volume Properties
Accessible surface: 537.716	Positive charged surface: 318.574	Negative charged surface: 214.677	Volume: 285.75
Hydrophobic surface: 460.704	Hydrophilic surface: 77.012

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.