MMsINC Database Search


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MMsINC code: MMs00050012

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N#CCc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3397 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -3.81686	SlogP: 3.05015	Reactive groups: 0

Topological Properties
Globularity: 0.137464	Sterimol/B1: 2.40159	Sterimol/B2: 2.89523	Sterimol/B3: 4.34078
Sterimol/B4: 5.07574	Sterimol/L: 11.9457

Surface and Volume Properties
Accessible surface: 402.293	Positive charged surface: 248.56	Negative charged surface: 153.733	Volume: 196.5
Hydrophobic surface: 271.04	Hydrophilic surface: 131.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.