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MMsINC code: MMs03382323

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

OCC(NCC[NH2+]C(Cc1ccccc1)CO)Cc1ccccc1

InChI:

InChI=1/C20H28N2O2/c23-15-19(13-17-7-3-1-4-8-17)21-11-12-22-20(16-24)14-18-9-5-2-6-10-18/h1-10,19-24H,11-16H2/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.266 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -2.35369	SlogP: 0.34654	Reactive groups: 0

Topological Properties
Globularity: 0.129861	Sterimol/B1: 3.07	Sterimol/B2: 3.58177	Sterimol/B3: 4.80841
Sterimol/B4: 8.8439	Sterimol/L: 13.2514

Surface and Volume Properties
Accessible surface: 648.264	Positive charged surface: 450.917	Negative charged surface: 197.347	Volume: 355.25
Hydrophobic surface: 556.696	Hydrophilic surface: 91.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03382322
PUBCHEM-ZINC05773914