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MMsINC code: MMs00974449

Type: Ionized
Formula: C₂₁H₃₀N₃O+

SMILES:

Oc1cc2nc(N3CCC([NH+](C)C4CCCC4)CC3)cc(c2cc1)C

InChI:

InChI=1/C21H29N3O/c1-15-13-21(22-20-14-18(25)7-8-19(15)20)24-11-9-17(10-12-24)23(2)16-5-3-4-6-16/h7-8,13-14,16-17,25H,3-6,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5354 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -3.70586	SlogP: 2.67492	Reactive groups: 0

Topological Properties
Globularity: 0.074928	Sterimol/B1: 2.39099	Sterimol/B2: 3.62009	Sterimol/B3: 5.0678
Sterimol/B4: 8.21337	Sterimol/L: 17.5543

Surface and Volume Properties
Accessible surface: 619.318	Positive charged surface: 467.105	Negative charged surface: 147.006	Volume: 359.25
Hydrophobic surface: 516.062	Hydrophilic surface: 103.256

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:

MMs00974448
CHEMDIV-ZINC04961455