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MMsINC code: MMs03958083

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

o1c2c(nc1C1CC[NH+](CC1)C1CC(=O)N(CC)C1=O)cccc2

InChI:

InChI=1/C18H21N3O3/c1-2-21-16(22)11-14(18(21)23)20-9-7-12(8-10-20)17-19-13-5-3-4-6-15(13)24-17/h3-6,12,14H,2,7-11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2683 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -2.99404	SlogP: 0.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0596343	Sterimol/B1: 2.66825	Sterimol/B2: 3.18413	Sterimol/B3: 4.44918
Sterimol/B4: 5.05673	Sterimol/L: 19.2464

Surface and Volume Properties
Accessible surface: 585.943	Positive charged surface: 400.812	Negative charged surface: 185.131	Volume: 318.375
Hydrophobic surface: 446.47	Hydrophilic surface: 139.473

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03958082
VITASM-ZINC04699936