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MMsINC code: MMs00491986

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(CC)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H20N2O/c1-2-22-14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,2,11-12H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8932 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.87317	SlogP: 2.87097	Reactive groups: 0

Topological Properties
Globularity: 0.0803635	Sterimol/B1: 2.92935	Sterimol/B2: 4.4769	Sterimol/B3: 4.48414
Sterimol/B4: 6.67869	Sterimol/L: 16.4137

Surface and Volume Properties
Accessible surface: 563.251	Positive charged surface: 394.632	Negative charged surface: 163.732	Volume: 301.5
Hydrophobic surface: 479.518	Hydrophilic surface: 83.733

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:

MMs00491985
CHEMBLOCK-ZINC00060359