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MMsINC code: MMs00412838

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C[NH3+])C(=O)N

InChI:

InChI=1/C18H21N3O3/c19-11-17(22)21-16(18(20)23)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12,19H2,(H2,20,23)(H,21,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6665 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.35629	SlogP: 0.28647	Reactive groups: 0

Topological Properties
Globularity: 0.0540234	Sterimol/B1: 3.0433	Sterimol/B2: 4.37269	Sterimol/B3: 5.02972
Sterimol/B4: 5.55566	Sterimol/L: 18.1969

Surface and Volume Properties
Accessible surface: 624.633	Positive charged surface: 418.772	Negative charged surface: 205.861	Volume: 326.75
Hydrophobic surface: 414.25	Hydrophilic surface: 210.383

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:

MMs00412837
ASINEX-ZINC04954587