MMsINC Database Search


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MMsINC code: MMs00782735

Type: Tautomer
Formula: C₁₆H₂₈N₂+2

SMILES:

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

InChI:

InChI=1/C16H26N2/c1-4-15(3)18-11-9-17(10-12-18)13-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5339 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.58439	SlogP: 0.34332	Reactive groups: 0

Topological Properties
Globularity: 0.128311	Sterimol/B1: 3.11134	Sterimol/B2: 3.27504	Sterimol/B3: 4.63573
Sterimol/B4: 5.71191	Sterimol/L: 14.2964

Surface and Volume Properties
Accessible surface: 520.241	Positive charged surface: 393.36	Negative charged surface: 126.881	Volume: 292.875
Hydrophobic surface: 451.794	Hydrophilic surface: 68.447

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:

MMs00782734
CHEMBRIDGE-ZINC04746035