MMsINC Database Search


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MMsINC code: MMs03432435

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1NC(C)=C(C)C(C(=O)c2cc(ccc2)C)=C1N(C)C

InChI:

InChI=1/C17H20N2O2/c1-10-7-6-8-13(9-10)16(20)14-11(2)12(3)18-17(21)15(14)19(4)5/h6-9H,1-5H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.422 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.55965	SlogP: 2.41712	Reactive groups: 1

Topological Properties
Globularity: 0.140042	Sterimol/B1: 3.028	Sterimol/B2: 4.68488	Sterimol/B3: 5.33351
Sterimol/B4: 5.38734	Sterimol/L: 13.2402

Surface and Volume Properties
Accessible surface: 517.915	Positive charged surface: 347.606	Negative charged surface: 170.308	Volume: 286.875
Hydrophobic surface: 435.98	Hydrophilic surface: 81.935

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.