MMsINC Database Search


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MMsINC code: MMs02816205

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C1Nc2c(cccc2)C(=C1)CCc1ccccc1

InChI:

InChI=1/C17H15NO/c19-17-12-14(11-10-13-6-2-1-3-7-13)15-8-4-5-9-16(15)18-17/h1-9,12H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9918 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.56297	SlogP: 3.65487	Reactive groups: 0

Topological Properties
Globularity: 0.0235527	Sterimol/B1: 2.66276	Sterimol/B2: 2.85802	Sterimol/B3: 4.49696
Sterimol/B4: 5.8972	Sterimol/L: 14.5842

Surface and Volume Properties
Accessible surface: 482.155	Positive charged surface: 261.927	Negative charged surface: 220.228	Volume: 254.25
Hydrophobic surface: 405.349	Hydrophilic surface: 76.806

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.