MMsINC Database Search


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MMsINC code: MMs02424880

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

[nH]1c2c(CCCC2C)c2c3c(ccc12)cccc3

InChI:

InChI=1/C17H17N/c1-11-5-4-8-14-16-13-7-3-2-6-12(13)9-10-15(16)18-17(11)14/h2-3,6-7,9-11,18H,4-5,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3562 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.84324	SlogP: 4.76087	Reactive groups: 0

Topological Properties
Globularity: 0.0372276	Sterimol/B1: 2.51156	Sterimol/B2: 3.68083	Sterimol/B3: 3.8236
Sterimol/B4: 5.88898	Sterimol/L: 13.5263

Surface and Volume Properties
Accessible surface: 451.643	Positive charged surface: 285.085	Negative charged surface: 151.75	Volume: 246.125
Hydrophobic surface: 411.613	Hydrophilic surface: 40.03

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.