MMsINC Database Search


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MMsINC code: MMs00714258

Type: Tautomer
Formula: C₁₈H₃₀N₂+2

SMILES:

[NH+]1(CCCC1)C1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C18H28N2/c1-2-16-5-7-17(8-6-16)15-19-13-9-18(10-14-19)20-11-3-4-12-20/h5-8,18H,2-4,9-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2916 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -3.19934	SlogP: 0.74137	Reactive groups: 0

Topological Properties
Globularity: 0.0614606	Sterimol/B1: 3.30693	Sterimol/B2: 3.36957	Sterimol/B3: 4.34802
Sterimol/B4: 5.14365	Sterimol/L: 18.389

Surface and Volume Properties
Accessible surface: 568.483	Positive charged surface: 461.002	Negative charged surface: 107.481	Volume: 315
Hydrophobic surface: 505.934	Hydrophilic surface: 62.549

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:

MMs00714257
CHEMBRIDGE-ZINC02734931