MMsINC Database Search


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MMsINC code: MMs03385085

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

o1cccc1\C=C/C(=O)N1CCCCC1c1cccnc1

InChI:

InChI=1/C17H18N2O2/c20-17(9-8-15-6-4-12-21-15)19-11-2-1-7-16(19)14-5-3-10-18-13-14/h3-6,8-10,12-13,16H,1-2,7,11H2/b9-8-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.339 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.94632	SlogP: 3.5371	Reactive groups: 0

Topological Properties
Globularity: 0.132194	Sterimol/B1: 2.19562	Sterimol/B2: 2.81782	Sterimol/B3: 4.31485
Sterimol/B4: 8.35607	Sterimol/L: 13.0689

Surface and Volume Properties
Accessible surface: 483.53	Positive charged surface: 337.779	Negative charged surface: 145.751	Volume: 277.5
Hydrophobic surface: 460.874	Hydrophilic surface: 22.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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.