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MMsINC code: MMs02470265

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O=C1NC(CC1)C(=O)NCC#CC[NH+]1C(CCCC1C)C

InChI:

InChI=1/C16H25N3O2/c1-12-6-5-7-13(2)19(12)11-4-3-10-17-16(21)14-8-9-15(20)18-14/h12-14H,5-11H2,1-2H3,(H,17,21)(H,18,20)/p+1/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2565 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.37852	SlogP: -0.769592	Reactive groups: 0

Topological Properties
Globularity: 0.0651298	Sterimol/B1: 2.49123	Sterimol/B2: 2.54998	Sterimol/B3: 4.62941
Sterimol/B4: 5.94598	Sterimol/L: 17.8874

Surface and Volume Properties
Accessible surface: 584.089	Positive charged surface: 422.911	Negative charged surface: 161.178	Volume: 305.375
Hydrophobic surface: 379.832	Hydrophilic surface: 204.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02470264
NCID-ZINC05520044