MMsINC Database Search


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MMsINC code: MMs00937230

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1N(C=Cc2c1cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H20N2O2/c20-16(18-14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)17(19)21/h4-6,9-11,14H,1-3,7-8,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4499 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.4637	SlogP: 2.562	Reactive groups: 0

Topological Properties
Globularity: 0.0609394	Sterimol/B1: 2.45312	Sterimol/B2: 3.41148	Sterimol/B3: 4.57333
Sterimol/B4: 5.16494	Sterimol/L: 16.4891

Surface and Volume Properties
Accessible surface: 540.909	Positive charged surface: 361.032	Negative charged surface: 179.877	Volume: 284.375
Hydrophobic surface: 468.031	Hydrophilic surface: 72.878

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.