MMsINC Database Search


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MMsINC code: MMs02302266

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

n1ccccc1C=C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0205 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.85387	SlogP: 3.4291	Reactive groups: 0

Topological Properties
Globularity: 0.111949	Sterimol/B1: 2.48656	Sterimol/B2: 3.25093	Sterimol/B3: 4.06479
Sterimol/B4: 4.4448	Sterimol/L: 12.1165

Surface and Volume Properties
Accessible surface: 397.589	Positive charged surface: 288.756	Negative charged surface: 108.833	Volume: 194
Hydrophobic surface: 385.55	Hydrophilic surface: 12.039

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.