MMsINC Database Search


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MMsINC code: MMs00869842

Type: Neutral
Formula: C₁₉H₁₉N

SMILES:

n1(c2CCCCc2c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C19H19N/c1-2-8-15(9-3-1)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-4,6,8-10,12H,5,7,11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8123 kcal/mol

Physical Properties
Molecular Weight: 261.368 g/mol	logS: -4.4255	SlogP: 4.83474	Reactive groups: 0

Topological Properties
Globularity: 0.144412	Sterimol/B1: 2.19991	Sterimol/B2: 4.43287	Sterimol/B3: 4.92796
Sterimol/B4: 7.24765	Sterimol/L: 12.1513

Surface and Volume Properties
Accessible surface: 493.605	Positive charged surface: 312.707	Negative charged surface: 175.536	Volume: 279.375
Hydrophobic surface: 480.549	Hydrophilic surface: 13.056

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.