MMsINC Database Search


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MMsINC code: MMs00690355

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

[nH]1cc(c2c1cccc2)C(CC)(C)c1ccccc1

InChI:

InChI=1/C18H19N/c1-3-18(2,14-9-5-4-6-10-14)16-13-19-17-12-8-7-11-15(16)17/h4-13,19H,3H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5772 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -5.02337	SlogP: 4.8839	Reactive groups: 0

Topological Properties
Globularity: 0.251729	Sterimol/B1: 2.42054	Sterimol/B2: 2.48677	Sterimol/B3: 5.31773
Sterimol/B4: 7.15408	Sterimol/L: 12.3507

Surface and Volume Properties
Accessible surface: 467.239	Positive charged surface: 279.306	Negative charged surface: 186.231	Volume: 267.5
Hydrophobic surface: 391.19	Hydrophilic surface: 76.049

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.