MMsINC Database Search


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MMsINC code: MMs02818923

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

n1ccc(cc1)C(CC=C(C)C)C

InChI:

InChI=1/C12H17N/c1-10(2)4-5-11(3)12-6-8-13-9-7-12/h4,6-9,11H,5H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7767 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.96974	SlogP: 3.5414	Reactive groups: 0

Topological Properties
Globularity: 0.103476	Sterimol/B1: 2.22507	Sterimol/B2: 3.37585	Sterimol/B3: 4.37811
Sterimol/B4: 4.9243	Sterimol/L: 12.8408

Surface and Volume Properties
Accessible surface: 413.922	Positive charged surface: 302.312	Negative charged surface: 111.61	Volume: 205
Hydrophobic surface: 371.803	Hydrophilic surface: 42.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.