MMsINC Database Search


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MMsINC code: MMs02255231

Type: Tautomer
Formula: C₁₉H₂₇N₃+2

SMILES:

[nH+]1ccccc1N(Cc1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C19H25N3/c1-3-9-18(10-4-1)17-22(19-11-5-6-12-20-19)16-15-21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6663 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -2.73657	SlogP: 1.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0968015	Sterimol/B1: 2.78573	Sterimol/B2: 4.03039	Sterimol/B3: 4.03272
Sterimol/B4: 8.6073	Sterimol/L: 15.6663

Surface and Volume Properties
Accessible surface: 587.359	Positive charged surface: 445.651	Negative charged surface: 141.708	Volume: 330
Hydrophobic surface: 525.223	Hydrophilic surface: 62.136

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:

MMs02255230
NCID-ZINC01602367