MMsINC Database Search


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MMsINC code: MMs02659120

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(c1c[nH]cc1-c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6409 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.80121	SlogP: 4.22112	Reactive groups: 0

Topological Properties
Globularity: 0.0399689	Sterimol/B1: 2.94515	Sterimol/B2: 3.28311	Sterimol/B3: 3.89929
Sterimol/B4: 5.80146	Sterimol/L: 15.2033

Surface and Volume Properties
Accessible surface: 505.857	Positive charged surface: 282.928	Negative charged surface: 222.929	Volume: 268.875
Hydrophobic surface: 417.887	Hydrophilic surface: 87.97

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.