MMsINC Database Search


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MMsINC code: MMs01534929

Type: Tautomer
Formula: C₁₁H₂₀N₂+2

SMILES:

[NH+](Cc1ccccc1)(CCC[NH3+])C

InChI:

InChI=1/C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.513 kcal/mol

Physical Properties
Molecular Weight: 180.295 g/mol	logS: -1.10068	SlogP: -0.4003	Reactive groups: 0

Topological Properties
Globularity: 0.0752514	Sterimol/B1: 2.23715	Sterimol/B2: 2.48678	Sterimol/B3: 4.46463
Sterimol/B4: 5.63888	Sterimol/L: 14.482

Surface and Volume Properties
Accessible surface: 442.7	Positive charged surface: 357.731	Negative charged surface: 84.9695	Volume: 211.125
Hydrophobic surface: 327.235	Hydrophilic surface: 115.465

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:

MMs01534928
ENAMINE-ZINC04207346