MMsINC Database Search


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MMsINC code: MMs02991775

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N#CC(C(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17N/c1-14(2)17(13-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.111 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.67195	SlogP: 4.15228	Reactive groups: 0

Topological Properties
Globularity: 0.294122	Sterimol/B1: 2.43956	Sterimol/B2: 4.22931	Sterimol/B3: 4.82791
Sterimol/B4: 7.2696	Sterimol/L: 11.6815

Surface and Volume Properties
Accessible surface: 456.395	Positive charged surface: 241.29	Negative charged surface: 215.106	Volume: 253.375
Hydrophobic surface: 376.339	Hydrophilic surface: 80.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.