MMsINC Database Search


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MMsINC code: MMs02841637

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C12H16N2/c1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,13-14H,2,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1289 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.77957	SlogP: 1.29367	Reactive groups: 0

Topological Properties
Globularity: 0.0508014	Sterimol/B1: 2.83614	Sterimol/B2: 3.30952	Sterimol/B3: 4.11419
Sterimol/B4: 5.1568	Sterimol/L: 14.1497

Surface and Volume Properties
Accessible surface: 442.712	Positive charged surface: 313.864	Negative charged surface: 124.004	Volume: 213.375
Hydrophobic surface: 338.229	Hydrophilic surface: 104.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs02841636
PUBCHEM-ZINC01999157