MMsINC Database Search


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MMsINC code: MMs02855619

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(CC(C)c1ccccc1)(C)C

InChI:

InChI=1/C11H17N/c1-10(9-12(2)3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0572 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.51957	SlogP: 2.3517	Reactive groups: 0

Topological Properties
Globularity: 0.321935	Sterimol/B1: 2.04888	Sterimol/B2: 3.6991	Sterimol/B3: 3.70306
Sterimol/B4: 6.60634	Sterimol/L: 10.5859

Surface and Volume Properties
Accessible surface: 394.704	Positive charged surface: 299.598	Negative charged surface: 95.1063	Volume: 192.25
Hydrophobic surface: 374.158	Hydrophilic surface: 20.546

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

MMs02855620
PUBCHEM-ZINC02020138