MMsINC Database Search


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MMsINC code: MMs02176279

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N#CCc1ccc(cc1)CC(C)C

InChI:

InChI=1/C12H15N/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5479 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -3.81686	SlogP: 2.95112	Reactive groups: 0

Topological Properties
Globularity: 0.084347	Sterimol/B1: 2.20145	Sterimol/B2: 2.33576	Sterimol/B3: 4.04546
Sterimol/B4: 5.1326	Sterimol/L: 13.4757

Surface and Volume Properties
Accessible surface: 408.186	Positive charged surface: 257.404	Negative charged surface: 150.782	Volume: 198.875
Hydrophobic surface: 290.238	Hydrophilic surface: 117.948

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.