MMsINC Database Search


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MMsINC code: MMs00132222

Type: Neutral
Formula: C₁₇H₁₉N₄+

SMILES:

[nH+]1c2n(C=CC=C2)c(NC2CCCC2)c1-c1ncccc1

InChI:

InChI=1/C17H18N4/c1-2-8-13(7-1)19-17-16(14-9-3-5-11-18-14)20-15-10-4-6-12-21(15)17/h3-6,9-13,19H,1-2,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8499 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -2.76081	SlogP: 3.2162	Reactive groups: 0

Topological Properties
Globularity: 0.0761156	Sterimol/B1: 3.29426	Sterimol/B2: 3.51463	Sterimol/B3: 4.99402
Sterimol/B4: 7.72099	Sterimol/L: 13.4378

Surface and Volume Properties
Accessible surface: 513.233	Positive charged surface: 362.11	Negative charged surface: 151.123	Volume: 285.625
Hydrophobic surface: 448.773	Hydrophilic surface: 64.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00132223
ASINEX-ZINC00417915