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MMsINC code: MMs02176341

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(NCC1NCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h1-9,16,18H,10-12H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7898 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.24972	SlogP: 2.39887	Reactive groups: 0

Topological Properties
Globularity: 0.0303276	Sterimol/B1: 2.9904	Sterimol/B2: 3.17054	Sterimol/B3: 4.36971
Sterimol/B4: 5.1953	Sterimol/L: 16.2623

Surface and Volume Properties
Accessible surface: 516.751	Positive charged surface: 318.059	Negative charged surface: 198.692	Volume: 272.5
Hydrophobic surface: 459.968	Hydrophilic surface: 56.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02176342
MDPI-ZINC02573147