MMsINC Database Search


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MMsINC code: MMs00845102

Type: Tautomer
Formula: C₁₉H₂₇N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1ccc(cc1)CC

InChI:

InChI=1/C19H25N3/c1-2-17-6-8-18(9-7-17)15-21-11-13-22(14-12-21)16-19-5-3-4-10-20-19/h3-10H,2,11-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.098 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -2.9061	SlogP: 0.66037	Reactive groups: 0

Topological Properties
Globularity: 0.0679252	Sterimol/B1: 3.31375	Sterimol/B2: 3.47016	Sterimol/B3: 3.96639
Sterimol/B4: 5.60107	Sterimol/L: 18.9083

Surface and Volume Properties
Accessible surface: 599.806	Positive charged surface: 459.942	Negative charged surface: 139.864	Volume: 329.5
Hydrophobic surface: 539.007	Hydrophilic surface: 60.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00845101
CHEMDIV-ZINC00239335