MMsINC Database Search


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MMsINC code: MMs01243399

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N(CC=C)(C)c1ccccc1

InChI:

InChI=1/C10H13N/c1-3-9-11(2)10-7-5-4-6-8-10/h3-8H,1,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5411 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.80852	SlogP: 2.3088	Reactive groups: 0

Topological Properties
Globularity: 0.102444	Sterimol/B1: 2.03242	Sterimol/B2: 2.76225	Sterimol/B3: 3.06045
Sterimol/B4: 6.5554	Sterimol/L: 10.3265

Surface and Volume Properties
Accessible surface: 363.549	Positive charged surface: 235.289	Negative charged surface: 128.26	Volume: 170.75
Hydrophobic surface: 308.497	Hydrophilic surface: 55.052

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.