MMsINC Database Search


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MMsINC code: MMs00821324

Type: Tautomer
Formula: C₁₈H₃₀N₂+2

SMILES:

[NH+]1(CC(CCC1)C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H28N2/c1-16-6-5-11-20(14-16)18-9-12-19(13-10-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.613 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -2.61374	SlogP: 0.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0749734	Sterimol/B1: 2.30269	Sterimol/B2: 3.47762	Sterimol/B3: 4.31489
Sterimol/B4: 7.10661	Sterimol/L: 15.9228

Surface and Volume Properties
Accessible surface: 558.913	Positive charged surface: 441.36	Negative charged surface: 117.552	Volume: 315
Hydrophobic surface: 506.766	Hydrophilic surface: 52.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00821323
CHEMBRIDGE-ZINC04989188