MMsINC Database Search


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MMsINC code: MMs00264316

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O1c2c(cccc2)C(NCCc2ccccc2)=CC1=O

InChI:

InChI=1/C17H15NO2/c19-17-12-15(14-8-4-5-9-16(14)20-17)18-11-10-13-6-2-1-3-7-13/h1-9,12,18H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0207 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.43286	SlogP: 2.77877	Reactive groups: 0

Topological Properties
Globularity: 0.0508656	Sterimol/B1: 3.61679	Sterimol/B2: 3.62437	Sterimol/B3: 4.65678
Sterimol/B4: 5.30989	Sterimol/L: 16.4612

Surface and Volume Properties
Accessible surface: 515.815	Positive charged surface: 285.606	Negative charged surface: 230.208	Volume: 261.625
Hydrophobic surface: 436.575	Hydrophilic surface: 79.24

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.