MMsINC Database Search


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MMsINC code: MMs00010187

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(CC)(CC)c1ccc(cc1)C

InChI:

InChI=1/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5329 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.44063	SlogP: 2.84122	Reactive groups: 0

Topological Properties
Globularity: 0.0911065	Sterimol/B1: 2.24554	Sterimol/B2: 2.35974	Sterimol/B3: 3.64002
Sterimol/B4: 6.61302	Sterimol/L: 10.8102

Surface and Volume Properties
Accessible surface: 391.066	Positive charged surface: 267.444	Negative charged surface: 123.622	Volume: 191.5
Hydrophobic surface: 332.258	Hydrophilic surface: 58.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.