MMsINC Database Search


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MMsINC code: MMs00010515

Type: Neutral
Formula: C₁₂H₁₄N+

SMILES:

[NH2+](Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0909 kcal/mol

Physical Properties
Molecular Weight: 172.251 g/mol	logS: -2.97887	SlogP: 1.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0597218	Sterimol/B1: 2.47219	Sterimol/B2: 3.24233	Sterimol/B3: 4.21328
Sterimol/B4: 5.93296	Sterimol/L: 11.5017

Surface and Volume Properties
Accessible surface: 393.59	Positive charged surface: 267.061	Negative charged surface: 117.043	Volume: 190.875
Hydrophobic surface: 336.096	Hydrophilic surface: 57.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00010516
ACROSORGANICS-ZINC01671536