MMsINC Database Search


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MMsINC code: MMs00269344

Type: Ionized
Formula: C₂₁H₂₈N₄O+2

SMILES:

OCC[NH+]1CC[NH+](CC1)Cc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H26N4O/c26-15-14-23-10-12-24(13-11-23)17-21-22-19-8-4-5-9-20(19)25(21)16-18-6-2-1-3-7-18/h1-9,26H,10-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.026 kcal/mol

Physical Properties
Molecular Weight: 352.482 g/mol	logS: -2.96517	SlogP: -0.1069	Reactive groups: 0

Topological Properties
Globularity: 0.143349	Sterimol/B1: 2.59708	Sterimol/B2: 3.12755	Sterimol/B3: 5.54837
Sterimol/B4: 8.83353	Sterimol/L: 16.1769

Surface and Volume Properties
Accessible surface: 599.572	Positive charged surface: 454.121	Negative charged surface: 145.451	Volume: 367.375
Hydrophobic surface: 500.002	Hydrophilic surface: 99.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00269343
ASINEX-ZINC02334620