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MMsINC code: MMs01052492

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)C[NH+]1CCCC1

InChI:

InChI=1/C19H29N3O/c1-2-16-5-7-18(8-6-16)20-19(23)22-13-9-17(10-14-22)15-21-11-3-4-12-21/h5-8,17H,2-4,9-15H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3311 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -3.36593	SlogP: 2.17157	Reactive groups: 0

Topological Properties
Globularity: 0.0470375	Sterimol/B1: 3.48914	Sterimol/B2: 3.86073	Sterimol/B3: 3.86856
Sterimol/B4: 5.12904	Sterimol/L: 20.2057

Surface and Volume Properties
Accessible surface: 627.435	Positive charged surface: 488.312	Negative charged surface: 139.124	Volume: 343
Hydrophobic surface: 547.913	Hydrophilic surface: 79.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01052491
CHEMDIV-ZINC06877267