MMsINC Database Search


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MMsINC code: MMs03946133

Type: Neutral
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(c1c2c(ccc1)cccc2)c1[n+](C)c([nH]c1)C(C)C

InChI:

InChI=1/C18H20N2O/c1-12(2)18-19-11-16(20(18)3)17(21)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,17,21H,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9396 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.82427	SlogP: 3.6522	Reactive groups: 0

Topological Properties
Globularity: 0.228078	Sterimol/B1: 4.0706	Sterimol/B2: 4.55702	Sterimol/B3: 4.74204
Sterimol/B4: 5.35454	Sterimol/L: 13.3756

Surface and Volume Properties
Accessible surface: 509.452	Positive charged surface: 335.286	Negative charged surface: 165.31	Volume: 290.625
Hydrophobic surface: 377.467	Hydrophilic surface: 131.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.