MMsINC Database Search


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MMsINC code: MMs02443853

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

OC(C\N=C/C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO/c19-17(16-11-5-2-6-12-16)14-18-13-7-10-15-8-3-1-4-9-15/h1-13,17,19H,14H2/b10-7-,18-13-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.338 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.55694	SlogP: 3.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0429921	Sterimol/B1: 2.64051	Sterimol/B2: 3.6032	Sterimol/B3: 3.7479
Sterimol/B4: 4.5549	Sterimol/L: 16.4365

Surface and Volume Properties
Accessible surface: 517.557	Positive charged surface: 288.086	Negative charged surface: 229.47	Volume: 266.125
Hydrophobic surface: 449.599	Hydrophilic surface: 67.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.