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MMsINC code: MMs00475137

Type: Ionized
Formula: C₁₉H₃₄N₃O₂+

SMILES:

O=C(N1CC(CC)C(CC1)CC(=O)NCC[NH+]1CCCC1)C1CC1

InChI:

InChI=1/C19H33N3O2/c1-2-15-14-22(19(24)16-5-6-16)11-7-17(15)13-18(23)20-8-12-21-9-3-4-10-21/h15-17H,2-14H2,1H3,(H,20,23)/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5069 kcal/mol

Physical Properties
Molecular Weight: 336.5 g/mol	logS: -1.79205	SlogP: 0.4561	Reactive groups: 0

Topological Properties
Globularity: 0.0476189	Sterimol/B1: 2.17055	Sterimol/B2: 3.61539	Sterimol/B3: 3.62274
Sterimol/B4: 8.74687	Sterimol/L: 19.0735

Surface and Volume Properties
Accessible surface: 652.463	Positive charged surface: 530.378	Negative charged surface: 122.085	Volume: 363.5
Hydrophobic surface: 502.711	Hydrophilic surface: 149.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00475136
AURORAFEINCHEMIE-ZINC05412965