MMsINC Database Search


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MMsINC code: MMs00057005

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

Nc1cc(ccc1)C(C)(C)C

InChI:

InChI=1/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8562 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -3.12534	SlogP: 2.5663	Reactive groups: 0

Topological Properties
Globularity: 0.154399	Sterimol/B1: 3.32065	Sterimol/B2: 3.62368	Sterimol/B3: 3.62463
Sterimol/B4: 4.76248	Sterimol/L: 10.3937

Surface and Volume Properties
Accessible surface: 363.118	Positive charged surface: 240.635	Negative charged surface: 122.483	Volume: 171
Hydrophobic surface: 248.369	Hydrophilic surface: 114.749

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.