MMsINC Database Search


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MMsINC code: MMs03350204

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C)c1c2NC(C)=C(CCCC)C(=O)c2ccc1

InChI:

InChI=1/C15H19NO2/c1-4-5-7-11-10(2)16-14-12(15(11)17)8-6-9-13(14)18-3/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0407 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.82681	SlogP: 3.7676	Reactive groups: 1

Topological Properties
Globularity: 0.0565389	Sterimol/B1: 2.20394	Sterimol/B2: 4.39611	Sterimol/B3: 4.47595
Sterimol/B4: 5.07242	Sterimol/L: 15.2407

Surface and Volume Properties
Accessible surface: 491.651	Positive charged surface: 347.594	Negative charged surface: 144.057	Volume: 252.25
Hydrophobic surface: 418.092	Hydrophilic surface: 73.559

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.