MMsINC Database Search


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MMsINC code: MMs00652135

Type: Tautomer
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1cc(ccc1C)C

InChI:

InChI=1/C20H26N2/c1-17-8-9-18(2)20(14-17)16-22-12-10-21(11-13-22)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.998 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.97002	SlogP: 1.31984	Reactive groups: 0

Topological Properties
Globularity: 0.0637427	Sterimol/B1: 2.09101	Sterimol/B2: 3.56913	Sterimol/B3: 3.69044
Sterimol/B4: 7.43365	Sterimol/L: 17.6938

Surface and Volume Properties
Accessible surface: 593.533	Positive charged surface: 418.343	Negative charged surface: 175.19	Volume: 334.375
Hydrophobic surface: 556.611	Hydrophilic surface: 36.922

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

MMs00652134
CHEMBRIDGE-ZINC01018126