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MMsINC code: MMs00059348

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C18H18N2O/c21-18(12-14-6-2-1-3-7-14)19-11-10-15-13-20-17-9-5-4-8-16(15)17/h1-9,13,20H,10-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7747 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.71175	SlogP: 3.06924	Reactive groups: 0

Topological Properties
Globularity: 0.0589997	Sterimol/B1: 2.11362	Sterimol/B2: 3.92389	Sterimol/B3: 4.78509
Sterimol/B4: 5.43576	Sterimol/L: 16.9286

Surface and Volume Properties
Accessible surface: 557.77	Positive charged surface: 341.927	Negative charged surface: 211.102	Volume: 285.875
Hydrophobic surface: 467.18	Hydrophilic surface: 90.59

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.