MMsINC Database Search


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MMsINC code: MMs02255560

Type: Tautomer
Formula: C₁₀H₁₉N₃+2

SMILES:

[nH+]1ccc(cc1NCC[NH+](C)C)C

InChI:

InChI=1/C10H17N3/c1-9-4-5-11-10(8-9)12-6-7-13(2)3/h4-5,8H,6-7H2,1-3H3,(H,11,12)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1223 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: -0.55749	SlogP: -0.63448	Reactive groups: 0

Topological Properties
Globularity: 0.0395557	Sterimol/B1: 2.23857	Sterimol/B2: 2.65272	Sterimol/B3: 3.47473
Sterimol/B4: 6.13177	Sterimol/L: 13.7394

Surface and Volume Properties
Accessible surface: 436.522	Positive charged surface: 377.314	Negative charged surface: 59.2082	Volume: 207.625
Hydrophobic surface: 306.376	Hydrophilic surface: 130.146

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:

MMs02255559
NCID-ZINC01602786