MMsINC Database Search


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MMsINC code: MMs02129295

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(Nc1ccccc1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15NO/c1-13-7-2-5-12-17(13)19-18(20)16-11-6-9-14-8-3-4-10-15(14)16/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7161 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.39322	SlogP: 4.40052	Reactive groups: 0

Topological Properties
Globularity: 0.0238013	Sterimol/B1: 2.2302	Sterimol/B2: 3.10067	Sterimol/B3: 3.4706
Sterimol/B4: 6.74209	Sterimol/L: 14.6609

Surface and Volume Properties
Accessible surface: 491.044	Positive charged surface: 265.975	Negative charged surface: 215.6	Volume: 265
Hydrophobic surface: 471.513	Hydrophilic surface: 19.531

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.