MMsINC Database Search


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MMsINC code: MMs00709561

Type: Tautomer
Formula: C₁₅H₂₈N₂+2

SMILES:

[NH+](C(CCc1ccccc1)C)(CC[NH+](C)C)C

InChI:

InChI=1/C15H26N2/c1-14(17(4)13-12-16(2)3)10-11-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.336 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -1.69589	SlogP: -0.33313	Reactive groups: 0

Topological Properties
Globularity: 0.0925373	Sterimol/B1: 2.02279	Sterimol/B2: 3.30727	Sterimol/B3: 4.33207
Sterimol/B4: 7.26132	Sterimol/L: 16.6101

Surface and Volume Properties
Accessible surface: 535.089	Positive charged surface: 428.537	Negative charged surface: 106.551	Volume: 286
Hydrophobic surface: 440.734	Hydrophilic surface: 94.355

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:

MMs00709560
CHEMBRIDGE-ZINC02464153