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MMsINC code: MMs02023457

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O=C(C(=O)NCC[NH+](C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H19N3O2/c1-10-13(11-6-4-5-7-12(11)17-10)14(19)15(20)16-8-9-18(2)3/h4-7,17H,8-9H2,1-3H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0472 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -2.33915	SlogP: -0.08028	Reactive groups: 0

Topological Properties
Globularity: 0.0468208	Sterimol/B1: 2.43447	Sterimol/B2: 3.32365	Sterimol/B3: 4.01353
Sterimol/B4: 7.00905	Sterimol/L: 17.0433

Surface and Volume Properties
Accessible surface: 538.405	Positive charged surface: 378.264	Negative charged surface: 154.829	Volume: 276.875
Hydrophobic surface: 382.233	Hydrophilic surface: 156.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02023456
IFLAB-ZINC04163501