MMsINC Database Search


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MMsINC code: MMs00088519

Type: Tautomer
Formula: C₁₈H₂₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.463 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -3.02218	SlogP: 0.703	Reactive groups: 0

Topological Properties
Globularity: 0.0962224	Sterimol/B1: 2.56449	Sterimol/B2: 3.19964	Sterimol/B3: 4.08005
Sterimol/B4: 6.55266	Sterimol/L: 15.5463

Surface and Volume Properties
Accessible surface: 546.327	Positive charged surface: 386.281	Negative charged surface: 160.046	Volume: 303
Hydrophobic surface: 507.176	Hydrophilic surface: 39.151

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:

MMs00088518
ASINEX-ZINC00190147