MMsINC Database Search


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MMsINC code: MMs02299014

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+]1CCC(CC1C)c1ccccc1

InChI:

InChI=1/C12H17N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/p+1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1535 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.91661	SlogP: 1.5159	Reactive groups: 0

Topological Properties
Globularity: 0.156092	Sterimol/B1: 2.35476	Sterimol/B2: 3.10258	Sterimol/B3: 3.79868
Sterimol/B4: 5.10534	Sterimol/L: 12.2572

Surface and Volume Properties
Accessible surface: 398.382	Positive charged surface: 291.908	Negative charged surface: 106.474	Volume: 202.125
Hydrophobic surface: 338.118	Hydrophilic surface: 60.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02299015
NCID-ZINC01662169