MMsINC Database Search


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MMsINC code: MMs02640396

Type: Ionized
Formula: C₁₄H₂₈N₂+2

SMILES:

[NH+](CC1CCC=CC1)(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H26N2/c1-15-10-8-14(9-11-15)16(2)12-13-6-4-3-5-7-13/h3-4,13-14H,5-12H2,1-2H3/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1304 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -0.89997	SlogP: -0.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0856519	Sterimol/B1: 2.61841	Sterimol/B2: 3.69279	Sterimol/B3: 3.81307
Sterimol/B4: 4.54752	Sterimol/L: 15.4998

Surface and Volume Properties
Accessible surface: 487.434	Positive charged surface: 430.333	Negative charged surface: 57.1009	Volume: 264.5
Hydrophobic surface: 388.812	Hydrophilic surface: 98.622

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

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Parent related molecule:

MMs02640395
PUBCHEM-ZINC00213883