MMsINC Database Search


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MMsINC code: MMs03699681

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

O(C)c1cc2cc([nH]c2cc1)C[NH+]1CCN(CC1)c1ncccc1NCC

InChI:

InChI=1/C21H27N5O/c1-3-22-20-5-4-8-23-21(20)26-11-9-25(10-12-26)15-17-13-16-14-18(27-2)6-7-19(16)24-17/h4-8,13-14,22,24H,3,9-12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.539 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -2.77252	SlogP: 2.1748	Reactive groups: 0

Topological Properties
Globularity: 0.0457912	Sterimol/B1: 2.06332	Sterimol/B2: 3.5078	Sterimol/B3: 4.20245
Sterimol/B4: 8.929	Sterimol/L: 19.4545

Surface and Volume Properties
Accessible surface: 673.646	Positive charged surface: 523.35	Negative charged surface: 144.76	Volume: 376.75
Hydrophobic surface: 573.31	Hydrophilic surface: 100.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03699680
PUBCHEM-ZINC06385431