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MMsINC code: MMs00531259

Type: Ionized
Formula: C₂₁H₃₁N₂O₃+

SMILES:

Oc1ccc2n(CCCC)c(C)c(c2c1C[NH+]1CCCC1)C(OCC)=O

InChI:

InChI=1/C21H30N2O3/c1-4-6-13-23-15(3)19(21(25)26-5-2)20-16(14-22-11-7-8-12-22)18(24)10-9-17(20)23/h9-10,24H,4-8,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8518 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -3.67281	SlogP: 3.34362	Reactive groups: 0

Topological Properties
Globularity: 0.12215	Sterimol/B1: 2.06788	Sterimol/B2: 5.62875	Sterimol/B3: 5.88388
Sterimol/B4: 5.98746	Sterimol/L: 16.7346

Surface and Volume Properties
Accessible surface: 623.617	Positive charged surface: 454.064	Negative charged surface: 165.998	Volume: 375.25
Hydrophobic surface: 497.756	Hydrophilic surface: 125.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00531258
CHEMBLOCK-ZINC02339512