MMsINC Database Search


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MMsINC code: MMs02393488

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)\C=C(\CC)/c1ccncc1)C

InChI:

InChI=1/C17H18N2O/c1-3-15(16-8-10-18-11-9-16)12-14-4-6-17(7-5-14)19-13(2)20/h4-12H,3H2,1-2H3,(H,19,20)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.661 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.05599	SlogP: 3.9906	Reactive groups: 0

Topological Properties
Globularity: 0.0290743	Sterimol/B1: 2.35269	Sterimol/B2: 2.83861	Sterimol/B3: 3.21239
Sterimol/B4: 6.84	Sterimol/L: 16.7472

Surface and Volume Properties
Accessible surface: 523.636	Positive charged surface: 344.957	Negative charged surface: 178.679	Volume: 275.25
Hydrophobic surface: 436.904	Hydrophilic surface: 86.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.