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MMsINC code: MMs02651691

Type: Ionized
Formula: C₂₀H₃₃N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C20H32N2O3/c1-15(2)7-10-21-20(23)16-8-11-22(12-9-16)14-17-5-6-18(24-3)13-19(17)25-4/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7887 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -3.37355	SlogP: 1.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0919846	Sterimol/B1: 2.6442	Sterimol/B2: 4.62529	Sterimol/B3: 5.29717
Sterimol/B4: 6.86413	Sterimol/L: 20.0147

Surface and Volume Properties
Accessible surface: 684.577	Positive charged surface: 559.592	Negative charged surface: 124.985	Volume: 372.25
Hydrophobic surface: 578.671	Hydrophilic surface: 105.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02651690
PUBCHEM-ZINC00299590