MMsINC Database Search


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MMsINC code: MMs00012236

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

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

InChI:

InChI=1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1329 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.45236	SlogP: 0.90357	Reactive groups: 0

Topological Properties
Globularity: 0.0659754	Sterimol/B1: 2.19739	Sterimol/B2: 3.91362	Sterimol/B3: 3.9349
Sterimol/B4: 5.20875	Sterimol/L: 13.0871

Surface and Volume Properties
Accessible surface: 408.129	Positive charged surface: 303.885	Negative charged surface: 100.238	Volume: 194.5
Hydrophobic surface: 299.104	Hydrophilic surface: 109.025

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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Ions/Tautomers related molecules

MMs00012237
ACROSORGANICS-ZINC01995685