MMsINC Database Search


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MMsINC code: MMs00264536

Type: Ionized
Formula: C₁₅H₂₂N₅O+

SMILES:

OCCNc1nc(nc2c1cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H21N5O/c1-19-7-9-20(10-8-19)15-17-13-5-3-2-4-12(13)14(18-15)16-6-11-21/h2-5,21H,6-11H2,1H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7718 kcal/mol

Physical Properties
Molecular Weight: 288.375 g/mol	logS: -2.59109	SlogP: -0.6313	Reactive groups: 0

Topological Properties
Globularity: 0.0478248	Sterimol/B1: 2.53976	Sterimol/B2: 4.12354	Sterimol/B3: 5.67688
Sterimol/B4: 6.73776	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 543.916	Positive charged surface: 434.507	Negative charged surface: 104.039	Volume: 288.75
Hydrophobic surface: 397.466	Hydrophilic surface: 146.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00264535
ASINEX-ZINC02180580