MMsINC Database Search


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MMsINC code: MMs02812396

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

[nH]1c2c(cc1-c1ccc(cc1)C(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9368 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -5.57432	SlogP: 4.9583	Reactive groups: 0

Topological Properties
Globularity: 0.0321804	Sterimol/B1: 2.3739	Sterimol/B2: 3.76865	Sterimol/B3: 4.19313
Sterimol/B4: 4.87405	Sterimol/L: 15.8717

Surface and Volume Properties
Accessible surface: 484.156	Positive charged surface: 277.495	Negative charged surface: 200.849	Volume: 256.25
Hydrophobic surface: 422.429	Hydrophilic surface: 61.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.