MMsINC Database Search


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MMsINC code: MMs02364443

Type: Tautomer
Formula: C₁₄H₂₈N₂+2

SMILES:

[NH+](CC[NH+]1CC2C(CC=CC2)C1)(CC)CC

InChI:

InChI=1/C14H26N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-6,13-14H,3-4,7-12H2,1-2H3/p+2/t13-,14-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9859 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -0.71196	SlogP: -0.608	Reactive groups: 0

Topological Properties
Globularity: 0.0652139	Sterimol/B1: 2.43665	Sterimol/B2: 2.71525	Sterimol/B3: 3.56868
Sterimol/B4: 5.78637	Sterimol/L: 14.9999

Surface and Volume Properties
Accessible surface: 500.792	Positive charged surface: 415.59	Negative charged surface: 85.202	Volume: 266.375
Hydrophobic surface: 378.858	Hydrophilic surface: 121.934

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

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:

MMs02364442
NCID-ZINC01755610