MMsINC Database Search


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MMsINC code: MMs00012490

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH+](C(C)c1ccccc1)(C)C

InChI:

InChI=1/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3347 kcal/mol

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.55915	SlogP: 0.9876	Reactive groups: 0

Topological Properties
Globularity: 0.217186	Sterimol/B1: 2.0455	Sterimol/B2: 2.97237	Sterimol/B3: 4.19764
Sterimol/B4: 5.67851	Sterimol/L: 11.1714

Surface and Volume Properties
Accessible surface: 371.317	Positive charged surface: 278.694	Negative charged surface: 92.6224	Volume: 179.75
Hydrophobic surface: 308.566	Hydrophilic surface: 62.751

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

MMs00012491
ACROSORGANICS-ZINC02032473