MMsINC Database Search


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MMsINC code: MMs00108119

Type: Tautomer
Formula: C₁₇H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1C)C1CCCC1

InChI:

InChI=1/C17H26N2/c1-15-6-2-3-7-16(15)14-18-10-12-19(13-11-18)17-8-4-5-9-17/h2-3,6-7,17H,4-5,8-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.49 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -2.68412	SlogP: 0.48742	Reactive groups: 0

Topological Properties
Globularity: 0.0830617	Sterimol/B1: 2.2239	Sterimol/B2: 2.46701	Sterimol/B3: 4.80795
Sterimol/B4: 6.41163	Sterimol/L: 15.7222

Surface and Volume Properties
Accessible surface: 528.098	Positive charged surface: 411.645	Negative charged surface: 116.452	Volume: 297.5
Hydrophobic surface: 495.293	Hydrophilic surface: 32.805

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

search links for this molecule:

Parent related molecule:

MMs00108118
ASINEX-ZINC00283638