MMsINC Database Search


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MMsINC code: MMs02153738

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1(Cc2cc(C)c(cc2C1)C)c1ccccc1

InChI:

InChI=1/C16H17N/c1-12-8-14-10-17(11-15(14)9-13(12)2)16-6-4-3-5-7-16/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.642 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.15043	SlogP: 4.35644	Reactive groups: 0

Topological Properties
Globularity: 0.023303	Sterimol/B1: 2.38131	Sterimol/B2: 2.50278	Sterimol/B3: 3.06496
Sterimol/B4: 5.39153	Sterimol/L: 14.4515

Surface and Volume Properties
Accessible surface: 457.625	Positive charged surface: 282.875	Negative charged surface: 174.749	Volume: 242.75
Hydrophobic surface: 444.19	Hydrophilic surface: 13.435

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