MMsINC Database Search


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MMsINC code: MMs02308930

Type: Neutral
Formula: C₉H₁₃N

SMILES:

N(CC)(C)c1ccccc1

InChI:

InChI=1/C9H13N/c1-3-10(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5197 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.6395	SlogP: 2.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0882164	Sterimol/B1: 2.06062	Sterimol/B2: 2.82931	Sterimol/B3: 3.37573
Sterimol/B4: 5.02475	Sterimol/L: 10.2826

Surface and Volume Properties
Accessible surface: 339.805	Positive charged surface: 235.545	Negative charged surface: 104.26	Volume: 158
Hydrophobic surface: 308.082	Hydrophilic surface: 31.723

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.