MMsINC Database Search


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MMsINC code: MMs02819021

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

OC(C)(c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H15NO/c1-17(19,14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)18-16/h2-12,19H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5457 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.99247	SlogP: 3.8021	Reactive groups: 0

Topological Properties
Globularity: 0.123362	Sterimol/B1: 2.36465	Sterimol/B2: 2.39528	Sterimol/B3: 4.68785
Sterimol/B4: 7.02813	Sterimol/L: 12.7827

Surface and Volume Properties
Accessible surface: 473.665	Positive charged surface: 265.11	Negative charged surface: 203.407	Volume: 254
Hydrophobic surface: 417.382	Hydrophilic surface: 56.283

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.