MMsINC Database Search


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MMsINC code: MMs01422912

Type: Tautomer
Formula: C₁₇H₂₄N₃+3

SMILES:

[NH3+][NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H23N3/c18-20-13-11-19(12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-14H2,18H3/q+2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.65 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -2.84677	SlogP: -1.1882	Reactive groups: 0

Topological Properties
Globularity: 0.189409	Sterimol/B1: 2.40179	Sterimol/B2: 3.55242	Sterimol/B3: 4.11154
Sterimol/B4: 9.69051	Sterimol/L: 11.8742

Surface and Volume Properties
Accessible surface: 519.157	Positive charged surface: 385.009	Negative charged surface: 134.148	Volume: 296.25
Hydrophobic surface: 417.16	Hydrophilic surface: 101.997

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

search links for this molecule:

Parent related molecule:

MMs01422911
ENAMINE-ZINC03406155