MMsINC Database Search


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MMsINC code: MMs02819315

Type: Neutral
Formula: C₁₇H₂₃N

SMILES:

n1(c2CCC(Cc2c2c1cccc2)C(C)(C)C)C

InChI:

InChI=1/C17H23N/c1-17(2,3)12-9-10-16-14(11-12)13-7-5-6-8-15(13)18(16)4/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3004 kcal/mol

Physical Properties
Molecular Weight: 241.378 g/mol	logS: -4.71848	SlogP: 4.68844	Reactive groups: 0

Topological Properties
Globularity: 0.0747453	Sterimol/B1: 2.04882	Sterimol/B2: 4.41809	Sterimol/B3: 4.83764
Sterimol/B4: 5.46651	Sterimol/L: 13.8176

Surface and Volume Properties
Accessible surface: 475.545	Positive charged surface: 329.442	Negative charged surface: 141.363	Volume: 268.625
Hydrophobic surface: 417.492	Hydrophilic surface: 58.053

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.