MMsINC Database Search


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MMsINC code: MMs00276692

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(Cn1c2c(cccc2)cc1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C18H20N2O/c21-17(13-19-12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-18(16)20/h1-11,17,19,21H,12-14H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7948 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -2.8767	SlogP: 2.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0775749	Sterimol/B1: 2.18099	Sterimol/B2: 4.4241	Sterimol/B3: 4.99707
Sterimol/B4: 5.07197	Sterimol/L: 16.7476

Surface and Volume Properties
Accessible surface: 561.794	Positive charged surface: 351.536	Negative charged surface: 205.771	Volume: 297.75
Hydrophobic surface: 492.313	Hydrophilic surface: 69.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00276691
ASINEX-ZINC02707601