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MMsINC code: MMs01285649

Type: Ionized
Formula: C₂₁H₂₈N₃O₄+

SMILES:

O1c2c(OCC1COCC(O)C[NH+]1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C21H27N3O4/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18/h1-8,17-18,25H,9-16H2/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.189 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -2.37179	SlogP: 0.004	Reactive groups: 0

Topological Properties
Globularity: 0.0386783	Sterimol/B1: 3.15656	Sterimol/B2: 3.80818	Sterimol/B3: 4.20731
Sterimol/B4: 6.85147	Sterimol/L: 22.2069

Surface and Volume Properties
Accessible surface: 698.85	Positive charged surface: 540.62	Negative charged surface: 158.23	Volume: 381.125
Hydrophobic surface: 609.748	Hydrophilic surface: 89.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01285648
ENAMINE-ZINC02686782