MMsINC Database Search


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MMsINC code: MMs03240613

Type: Neutral
Formula: C₁₉H₁₇N

SMILES:

n1cc(CC)c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H17N/c1-2-15-14-20-19(17-11-7-4-8-12-17)13-18(15)16-9-5-3-6-10-16/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6231 kcal/mol

Physical Properties
Molecular Weight: 259.352 g/mol	logS: -5.62399	SlogP: 4.97797	Reactive groups: 0

Topological Properties
Globularity: 0.0637861	Sterimol/B1: 2.15633	Sterimol/B2: 2.74023	Sterimol/B3: 4.61448
Sterimol/B4: 6.8894	Sterimol/L: 14.5429

Surface and Volume Properties
Accessible surface: 515.126	Positive charged surface: 300.128	Negative charged surface: 206.974	Volume: 276.625
Hydrophobic surface: 479.61	Hydrophilic surface: 35.516

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.