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MMsINC code: MMs00838736

Type: Ionized
Formula: C₁₉H₂₈N₃O₂+

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH+](CC)CC)C

InChI:

InChI=1/C19H27N3O2/c1-4-21(5-2)12-14(23)13-22-17-9-7-6-8-15(17)16-10-11-20(3)19(24)18(16)22/h6-9,14,23H,4-5,10-13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9915 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -2.2711	SlogP: 0.82137	Reactive groups: 0

Topological Properties
Globularity: 0.0776646	Sterimol/B1: 3.25603	Sterimol/B2: 4.29568	Sterimol/B3: 4.30877
Sterimol/B4: 8.28939	Sterimol/L: 14.8181

Surface and Volume Properties
Accessible surface: 599.313	Positive charged surface: 454.941	Negative charged surface: 139.115	Volume: 343.125
Hydrophobic surface: 503.189	Hydrophilic surface: 96.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00838735
CHEMDIV-ZINC00202094