MMsINC Database Search


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MMsINC code: MMs00273064

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(C)c1cc2c3c(n(c2cc1)CC=C)cccc3

InChI:

InChI=1/C17H15NO/c1-3-10-18-16-7-5-4-6-14(16)15-11-13(12(2)19)8-9-17(15)18/h3-9,11H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.712 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.22397	SlogP: 4.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0395319	Sterimol/B1: 2.90415	Sterimol/B2: 3.14274	Sterimol/B3: 4.61052
Sterimol/B4: 6.14935	Sterimol/L: 13.7463

Surface and Volume Properties
Accessible surface: 483.543	Positive charged surface: 254.576	Negative charged surface: 217.044	Volume: 258
Hydrophobic surface: 387.983	Hydrophilic surface: 95.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.