MMsINC Database Search


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MMsINC code: MMs00013984

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH2+](Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9447 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -2.08262	SlogP: 1.8149	Reactive groups: 0

Topological Properties
Globularity: 0.125113	Sterimol/B1: 2.38226	Sterimol/B2: 2.54611	Sterimol/B3: 4.20794
Sterimol/B4: 4.9242	Sterimol/L: 12.2347

Surface and Volume Properties
Accessible surface: 400.797	Positive charged surface: 271.25	Negative charged surface: 129.547	Volume: 198.625
Hydrophobic surface: 331.922	Hydrophilic surface: 68.875

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

MMs00013985
ACROSORGANICS-ZINC02534748