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MMsINC code: MMs02122848

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1ccc(cc1)CC(=O)N

InChI:

InChI=1/C16H24N2O3/c17-16(20)10-13-4-6-15(7-5-13)21-12-14(19)11-18-8-2-1-3-9-18/h4-7,14,19H,1-3,8-12H2,(H2,17,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1883 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.17396	SlogP: -0.47713	Reactive groups: 0

Topological Properties
Globularity: 0.0360989	Sterimol/B1: 2.58343	Sterimol/B2: 2.67853	Sterimol/B3: 4.26021
Sterimol/B4: 4.78473	Sterimol/L: 18.8405

Surface and Volume Properties
Accessible surface: 574.632	Positive charged surface: 443.818	Negative charged surface: 130.814	Volume: 299.75
Hydrophobic surface: 418.387	Hydrophilic surface: 156.245

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

MMs02122847
KEYORGANICS-ZINC04105085