MMsINC Database Search


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MMsINC code: MMs02129757

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

OC1(c2c(-c3ncccc13)cccc2)C(C)C

InChI:

InChI=1/C15H15NO/c1-10(2)15(17)12-7-4-3-6-11(12)14-13(15)8-5-9-16-14/h3-10,17H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6947 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.14609	SlogP: 3.2654	Reactive groups: 0

Topological Properties
Globularity: 0.192491	Sterimol/B1: 2.30452	Sterimol/B2: 3.79138	Sterimol/B3: 4.05432
Sterimol/B4: 7.61727	Sterimol/L: 11.4914

Surface and Volume Properties
Accessible surface: 419.979	Positive charged surface: 267.831	Negative charged surface: 149.957	Volume: 228.375
Hydrophobic surface: 332.437	Hydrophilic surface: 87.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.