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MMsINC code: MMs01399537

Type: Neutral
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]C(C(=O)N(Cc1ccccc1)C)C

InChI:

InChI=1/C19H22N2O3/c1-14(19(22)21(2)12-15-6-4-3-5-7-15)20-11-16-8-9-17-18(10-16)24-13-23-17/h3-10,14,20H,11-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3949 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.21778	SlogP: 2.0586	Reactive groups: 0

Topological Properties
Globularity: 0.0791062	Sterimol/B1: 2.25533	Sterimol/B2: 3.81243	Sterimol/B3: 5.81615
Sterimol/B4: 5.91148	Sterimol/L: 18.6977

Surface and Volume Properties
Accessible surface: 598.014	Positive charged surface: 410.345	Negative charged surface: 187.669	Volume: 331.75
Hydrophobic surface: 479.141	Hydrophilic surface: 118.873

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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Ions/Tautomers related molecules

MMs01399538
ENAMINE-ZINC03367506