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MMsINC code: MMs02847873

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C1c2c([nH]c3c2cccc3)CCC1CN1CCCCC1

InChI:

InChI=1/C18H22N2O/c21-18-13(12-20-10-4-1-5-11-20)8-9-16-17(18)14-6-2-3-7-15(14)19-16/h2-3,6-7,13,19H,1,4-5,8-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3516 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -2.92677	SlogP: 3.39887	Reactive groups: 0

Topological Properties
Globularity: 0.0797841	Sterimol/B1: 2.55291	Sterimol/B2: 3.54632	Sterimol/B3: 4.24029
Sterimol/B4: 7.84112	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 523.356	Positive charged surface: 378.717	Negative charged surface: 138.795	Volume: 288
Hydrophobic surface: 477.584	Hydrophilic surface: 45.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02847874
PUBCHEM-ZINC02008679