MMsINC Database Search


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MMsINC code: MMs01919482

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C16H20N2O2/c1-4-5-15(19)18(3)10-13-9-12-7-6-11(2)8-14(12)17-16(13)20/h6-9H,4-5,10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7417 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.48963	SlogP: 2.58902	Reactive groups: 0

Topological Properties
Globularity: 0.08276	Sterimol/B1: 2.36695	Sterimol/B2: 2.43773	Sterimol/B3: 4.99272
Sterimol/B4: 6.07562	Sterimol/L: 16.1419

Surface and Volume Properties
Accessible surface: 519.597	Positive charged surface: 373.043	Negative charged surface: 146.554	Volume: 276.5
Hydrophobic surface: 416.028	Hydrophilic surface: 103.569

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.