MMsINC Database Search


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MMsINC code: MMs01918132

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C)CC)C

InChI:

InChI=1/C15H18N2O2/c1-4-17(11(3)18)9-13-8-12-6-5-10(2)7-14(12)16-15(13)19/h5-8H,4,9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6795 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.09985	SlogP: 2.19892	Reactive groups: 0

Topological Properties
Globularity: 0.071196	Sterimol/B1: 3.02145	Sterimol/B2: 3.53312	Sterimol/B3: 3.61491
Sterimol/B4: 5.33002	Sterimol/L: 14.7227

Surface and Volume Properties
Accessible surface: 488.782	Positive charged surface: 316.557	Negative charged surface: 172.225	Volume: 260.75
Hydrophobic surface: 376.548	Hydrophilic surface: 112.234

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.