MMsINC Database Search


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MMsINC code: MMs00171794

Type: Neutral
Formula: C₁₇H₂₁N₄+

SMILES:

[nH+]1c2c(n(C)c1NCc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C17H20N4/c1-20(2)14-10-8-13(9-11-14)12-18-17-19-15-6-4-5-7-16(15)21(17)3/h4-11H,12H2,1-3H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.949 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -3.76771	SlogP: 3.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0529954	Sterimol/B1: 2.12877	Sterimol/B2: 3.62518	Sterimol/B3: 3.66042
Sterimol/B4: 6.72995	Sterimol/L: 18.0697

Surface and Volume Properties
Accessible surface: 566.653	Positive charged surface: 427.255	Negative charged surface: 139.398	Volume: 297.25
Hydrophobic surface: 488.684	Hydrophilic surface: 77.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00171795
ASINEX-ZINC00804342