MMsINC Database Search


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MMsINC code: MMs02683703

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(c1cc(cc2c1[nH]cc2C)C)c1ccccc1

InChI:

InChI=1/C17H15NO/c1-11-8-14-12(2)10-18-16(14)15(9-11)17(19)13-6-4-3-5-7-13/h3-10,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2937 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.38198	SlogP: 4.01574	Reactive groups: 0

Topological Properties
Globularity: 0.130783	Sterimol/B1: 2.28044	Sterimol/B2: 3.82448	Sterimol/B3: 4.61515
Sterimol/B4: 8.40626	Sterimol/L: 13.2931

Surface and Volume Properties
Accessible surface: 489.942	Positive charged surface: 268.915	Negative charged surface: 215.712	Volume: 256.25
Hydrophobic surface: 418.922	Hydrophilic surface: 71.02

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