MMsINC Database Search


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MMsINC code: MMs02327011

Type: Tautomer
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1c1ccccc1)CC)CC

InChI:

InChI=1/C14H22N2/c1-3-15-10-11-16(4-2)14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4647 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.9087	SlogP: -0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.176375	Sterimol/B1: 2.4045	Sterimol/B2: 3.22803	Sterimol/B3: 3.92273
Sterimol/B4: 6.97409	Sterimol/L: 12.5181

Surface and Volume Properties
Accessible surface: 463.789	Positive charged surface: 355.031	Negative charged surface: 108.758	Volume: 257.375
Hydrophobic surface: 382.114	Hydrophilic surface: 81.675

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:

MMs02327010
NCID-ZINC01696237