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MMsINC code: MMs00880704

Type: Ionized
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)C[NH2+]CCO

InChI:

InChI=1/C20H24N2O3/c1-25-18-8-6-15(7-9-18)20-12-16-4-2-3-5-19(16)22(20)14-17(24)13-21-10-11-23/h2-9,12,17,21,23-24H,10-11,13-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8635 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.35182	SlogP: 1.4999	Reactive groups: 0

Topological Properties
Globularity: 0.12657	Sterimol/B1: 2.32713	Sterimol/B2: 2.96562	Sterimol/B3: 4.48517
Sterimol/B4: 11.9888	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 633.011	Positive charged surface: 461.81	Negative charged surface: 166.03	Volume: 347.875
Hydrophobic surface: 533.774	Hydrophilic surface: 99.237

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

search links for this molecule:

Parent related molecule:

MMs00880703
CHEMDIV-ZINC02486864