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MMsINC code: MMs00456522

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O(C)c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C20H20N2O3/c1-24-13-7-5-6-12(10-13)18-19-15(11-17(22-18)20(23)25-2)14-8-3-4-9-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3677 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.95413	SlogP: 2.02247	Reactive groups: 0

Topological Properties
Globularity: 0.0771391	Sterimol/B1: 2.7546	Sterimol/B2: 4.98716	Sterimol/B3: 6.30853
Sterimol/B4: 7.86996	Sterimol/L: 15.501

Surface and Volume Properties
Accessible surface: 605.522	Positive charged surface: 427.408	Negative charged surface: 172.744	Volume: 329.875
Hydrophobic surface: 521.81	Hydrophilic surface: 83.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00456521
AURORAFEINCHEMIE-ZINC03678451