MMsINC Database Search


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MMsINC code: MMs00227383

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

n1(c2CCCCc2c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C18H17N/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-4,6,8-10,12H,5,7,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6707 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.48146	SlogP: 4.50924	Reactive groups: 0

Topological Properties
Globularity: 0.107284	Sterimol/B1: 3.3632	Sterimol/B2: 3.38117	Sterimol/B3: 4.70093
Sterimol/B4: 7.01537	Sterimol/L: 12.3362

Surface and Volume Properties
Accessible surface: 479.012	Positive charged surface: 303.134	Negative charged surface: 170.207	Volume: 260.75
Hydrophobic surface: 475.454	Hydrophilic surface: 3.558

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.