MMsINC Database Search


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MMsINC code: MMs02212552

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1C=C(C)/C(=N/NC(=O)c2ccccc2)/C=C1C(C)C

InChI:

InChI=1/C17H18N2O2/c1-11(2)14-10-15(12(3)9-16(14)20)18-19-17(21)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,21)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3893 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.62522	SlogP: 2.8838	Reactive groups: 1

Topological Properties
Globularity: 0.0392447	Sterimol/B1: 2.07073	Sterimol/B2: 3.57802	Sterimol/B3: 3.66338
Sterimol/B4: 8.5767	Sterimol/L: 14.9979

Surface and Volume Properties
Accessible surface: 536.441	Positive charged surface: 301.288	Negative charged surface: 235.153	Volume: 282.375
Hydrophobic surface: 415.024	Hydrophilic surface: 121.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.