MMsINC Database Search


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MMsINC code: MMs00000829

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+]1CCCCC1c1ccccc1C

InChI:

InChI=1/C12H17N/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12/h2-3,6-7,12-13H,4-5,8-9H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8064 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.32906	SlogP: 1.87892	Reactive groups: 0

Topological Properties
Globularity: 0.159434	Sterimol/B1: 2.08419	Sterimol/B2: 3.3352	Sterimol/B3: 4.03318
Sterimol/B4: 6.70037	Sterimol/L: 12.1016

Surface and Volume Properties
Accessible surface: 400.281	Positive charged surface: 293.955	Negative charged surface: 106.325	Volume: 199.625
Hydrophobic surface: 366.665	Hydrophilic surface: 33.616

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

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

MMs00000830
ACDBLOCKS-ZINC02577409