MMsINC Database Search


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MMsINC code: MMs02638932

Type: Ionized
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H22N2/c1-15-10-8-14(9-11-15)16(2)12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9252 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.65782	SlogP: -0.3552	Reactive groups: 0

Topological Properties
Globularity: 0.0693581	Sterimol/B1: 3.06248	Sterimol/B2: 3.29456	Sterimol/B3: 3.38348
Sterimol/B4: 5.01731	Sterimol/L: 14.9892

Surface and Volume Properties
Accessible surface: 475.571	Positive charged surface: 387.587	Negative charged surface: 87.9833	Volume: 255
Hydrophobic surface: 402.533	Hydrophilic surface: 73.038

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

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:

MMs02638931
PUBCHEM-ZINC00202093