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MMsINC code: MMs00790466

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H23N3O2/c1-3-15(20)17-14-7-5-13(6-8-14)16(21)19-11-9-18(4-2)10-12-19/h5-8H,3-4,9-12H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0741 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.18579	SlogP: 0.3957	Reactive groups: 0

Topological Properties
Globularity: 0.05611	Sterimol/B1: 3.04504	Sterimol/B2: 3.37213	Sterimol/B3: 4.53056
Sterimol/B4: 6.02979	Sterimol/L: 18.2393

Surface and Volume Properties
Accessible surface: 572.334	Positive charged surface: 423.228	Negative charged surface: 149.106	Volume: 301.625
Hydrophobic surface: 425.768	Hydrophilic surface: 146.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00790465
CHEMBRIDGE-ZINC04814405