MMsINC Database Search


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MMsINC code: MMs00826398

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(\N=C(\N)/c1ccccc1)C(=O)CCC1CCCC1

InChI:

InChI=1/C15H20N2O2/c16-15(13-8-2-1-3-9-13)17-19-14(18)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9126 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -4.84352	SlogP: 2.8205	Reactive groups: 0

Topological Properties
Globularity: 0.0246347	Sterimol/B1: 3.07387	Sterimol/B2: 3.30475	Sterimol/B3: 3.45885
Sterimol/B4: 5.28058	Sterimol/L: 17.81

Surface and Volume Properties
Accessible surface: 540.543	Positive charged surface: 364.302	Negative charged surface: 176.241	Volume: 265.625
Hydrophobic surface: 434.963	Hydrophilic surface: 105.58

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.