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MMsINC code: MMs02316787

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

Oc1cc(NCCC[NH+](CC)CC)c2NC(=O)C=Cc2c1

InChI:

InChI=1/C16H23N3O2/c1-3-19(4-2)9-5-8-17-14-11-13(20)10-12-6-7-15(21)18-16(12)14/h6-7,10-11,17,20H,3-5,8-9H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8808 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.37939	SlogP: 1.0842	Reactive groups: 0

Topological Properties
Globularity: 0.0471456	Sterimol/B1: 2.81661	Sterimol/B2: 3.35754	Sterimol/B3: 4.46077
Sterimol/B4: 7.67986	Sterimol/L: 15.8699

Surface and Volume Properties
Accessible surface: 571.357	Positive charged surface: 400.082	Negative charged surface: 171.275	Volume: 300.625
Hydrophobic surface: 382.457	Hydrophilic surface: 188.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02316786
NCID-ZINC01683220