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MMsINC code: MMs01443593

Type: Neutral
Formula: C₁₉H₂₄N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H23N3O3/c1-14-5-7-16(8-6-14)20-18(23)15(2)21-9-11-22(12-10-21)19(24)17-4-3-13-25-17/h3-8,13,15H,9-12H2,1-2H3,(H,20,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2601 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.99649	SlogP: 0.95592	Reactive groups: 0

Topological Properties
Globularity: 0.0450189	Sterimol/B1: 2.87562	Sterimol/B2: 3.93684	Sterimol/B3: 4.15222
Sterimol/B4: 5.76504	Sterimol/L: 20.9224

Surface and Volume Properties
Accessible surface: 631.241	Positive charged surface: 402.344	Negative charged surface: 228.897	Volume: 344.25
Hydrophobic surface: 531.838	Hydrophilic surface: 99.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01443594
ENAMINE-ZINC03440283