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MMsINC code: MMs01404468

Type: Neutral
Formula: C₁₉H₂₅N₂O₃+

SMILES:

O(CC)c1ccccc1NC(=O)C[NH2+]C(C)c1ccccc1OC

InChI:

InChI=1/C19H24N2O3/c1-4-24-18-12-8-6-10-16(18)21-19(22)13-20-14(2)15-9-5-7-11-17(15)23-3/h5-12,14,20H,4,13H2,1-3H3,(H,21,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6041 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -3.8526	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 0.0349964	Sterimol/B1: 2.07567	Sterimol/B2: 2.90874	Sterimol/B3: 3.75409
Sterimol/B4: 8.59716	Sterimol/L: 16.9587

Surface and Volume Properties
Accessible surface: 624.935	Positive charged surface: 443.173	Negative charged surface: 181.762	Volume: 340.625
Hydrophobic surface: 540.789	Hydrophilic surface: 84.146

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

MMs01404469
ENAMINE-ZINC03376705