MMsINC Database Search


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MMsINC code: MMs03241106

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

N1(CCC(c2c1cccc2)(C=C)C)c1ccccc1

InChI:

InChI=1/C18H19N/c1-3-18(2)13-14-19(15-9-5-4-6-10-15)17-12-8-7-11-16(17)18/h3-12H,1,13-14H2,2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7675 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -5.0347	SlogP: 4.6721	Reactive groups: 0

Topological Properties
Globularity: 0.136173	Sterimol/B1: 2.21895	Sterimol/B2: 3.02923	Sterimol/B3: 4.93348
Sterimol/B4: 6.62362	Sterimol/L: 14.2153

Surface and Volume Properties
Accessible surface: 482.639	Positive charged surface: 297.901	Negative charged surface: 184.739	Volume: 269.375
Hydrophobic surface: 428.646	Hydrophilic surface: 53.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.