MMsINC Database Search


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MMsINC code: MMs02219012

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

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

InChI:

InChI=1/C17H17N/c1-14(15-9-5-3-6-10-15)17(2,13-18)16-11-7-4-8-12-16/h3-12,14H,1-2H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.892 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.2182	SlogP: 4.27158	Reactive groups: 0

Topological Properties
Globularity: 0.32069	Sterimol/B1: 2.53154	Sterimol/B2: 2.61473	Sterimol/B3: 5.38987
Sterimol/B4: 7.08716	Sterimol/L: 10.5431

Surface and Volume Properties
Accessible surface: 449.748	Positive charged surface: 246.46	Negative charged surface: 203.288	Volume: 253.375
Hydrophobic surface: 375.411	Hydrophilic surface: 74.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.