MMsINC Database Search


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MMsINC code: MMs02329808

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(CCC(C)C)c1ccccc1

InChI:

InChI=1/C11H17N/c1-10(2)8-9-12-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6462 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.74076	SlogP: 3.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0432873	Sterimol/B1: 2.44159	Sterimol/B2: 2.67227	Sterimol/B3: 3.56215
Sterimol/B4: 5.06061	Sterimol/L: 13.6448

Surface and Volume Properties
Accessible surface: 407.884	Positive charged surface: 274.348	Negative charged surface: 133.536	Volume: 192.625
Hydrophobic surface: 348.552	Hydrophilic surface: 59.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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: no related molecules available.