MMsINC Database Search


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MMsINC code: MMs00974327

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

Oc1cc2nc(N3CC[NH+](CC3)C3CCCCC3)cc(c2cc1)C

InChI:

InChI=1/C20H27N3O/c1-15-13-20(21-19-14-17(24)7-8-18(15)19)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,13-14,16,24H,2-6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0372 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.81754	SlogP: 2.28642	Reactive groups: 0

Topological Properties
Globularity: 0.0515052	Sterimol/B1: 2.34901	Sterimol/B2: 3.39919	Sterimol/B3: 4.49615
Sterimol/B4: 8.09769	Sterimol/L: 17.961

Surface and Volume Properties
Accessible surface: 603.897	Positive charged surface: 454.593	Negative charged surface: 143.641	Volume: 342
Hydrophobic surface: 508.193	Hydrophilic surface: 95.704

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:

MMs00974326
CHEMDIV-ZINC04961195