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MMsINC code: MMs02179136

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.383 kcal/mol

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

Topological Properties
Globularity: 0.027624	Sterimol/B1: 2.97918	Sterimol/B2: 3.21399	Sterimol/B3: 4.37884
Sterimol/B4: 5.16276	Sterimol/L: 16.2683

Surface and Volume Properties
Accessible surface: 513.823	Positive charged surface: 313.63	Negative charged surface: 200.193	Volume: 272.25
Hydrophobic surface: 459.897	Hydrophilic surface: 53.926

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

MMs02179137
MDPI-ZINC03845798