MMsINC Database Search


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MMsINC code: MMs02790825

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1ccc(cc1)\C=C\C1CC=CC=C1

InChI:

InChI=1/C14H15N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-4,6-12H,5,15H2/b7-6+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4379 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.63782	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0626007	Sterimol/B1: 2.50932	Sterimol/B2: 3.23354	Sterimol/B3: 3.74846
Sterimol/B4: 5.15032	Sterimol/L: 15.1646

Surface and Volume Properties
Accessible surface: 442.29	Positive charged surface: 276.695	Negative charged surface: 165.596	Volume: 217.375
Hydrophobic surface: 347.379	Hydrophilic surface: 94.911

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