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MMsINC code: MMs00617917

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H27N3O2/c1-16-6-7-17(2)19(13-16)25-15-18(24)14-22-9-11-23(12-10-22)20-5-3-4-8-21-20/h3-8,13,18,24H,9-12,14-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.71 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.66432	SlogP: 0.84324	Reactive groups: 0

Topological Properties
Globularity: 0.0251735	Sterimol/B1: 2.24185	Sterimol/B2: 2.81206	Sterimol/B3: 4.08489
Sterimol/B4: 7.57351	Sterimol/L: 20.6918

Surface and Volume Properties
Accessible surface: 653.245	Positive charged surface: 486.574	Negative charged surface: 166.672	Volume: 358
Hydrophobic surface: 585.687	Hydrophilic surface: 67.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00617916
CHEMBRIDGE-ZINC00448172