MMsINC Database Search


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MMsINC code: MMs02860806

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

Nc1ccc(cc1)C(CCCc1ccccc1)C#N

InChI:

InChI=1/C17H18N2/c18-13-16(15-9-11-17(19)12-10-15)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,16H,4,7-8,19H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7198 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.25253	SlogP: 3.89885	Reactive groups: 0

Topological Properties
Globularity: 0.0504138	Sterimol/B1: 3.44244	Sterimol/B2: 3.56883	Sterimol/B3: 4.00469
Sterimol/B4: 4.42297	Sterimol/L: 17.2406

Surface and Volume Properties
Accessible surface: 531.043	Positive charged surface: 308.714	Negative charged surface: 222.329	Volume: 271.875
Hydrophobic surface: 406.979	Hydrophilic surface: 124.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.