MMsINC Database Search


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MMsINC code: MMs02759779

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

[nH]1c2c(cc(cc2)C)cc1C(C)(C)C

InChI:

InChI=1/C13H17N/c1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4/h5-8,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2026 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.0674	SlogP: 3.77382	Reactive groups: 0

Topological Properties
Globularity: 0.071191	Sterimol/B1: 2.78783	Sterimol/B2: 3.62195	Sterimol/B3: 3.62669
Sterimol/B4: 5.09387	Sterimol/L: 12.8399

Surface and Volume Properties
Accessible surface: 422.711	Positive charged surface: 264.768	Negative charged surface: 152.315	Volume: 212.375
Hydrophobic surface: 356.966	Hydrophilic surface: 65.745

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.