MMsINC Database Search


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MMsINC code: MMs03862765

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C/1\CCCCC\1C

InChI:

InChI=1/C15H20N2O2/c1-11-6-3-4-9-14(11)16-17-15(18)12-7-5-8-13(10-12)19-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,17,18)/b16-14-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.581 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.15264	SlogP: 2.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0343814	Sterimol/B1: 2.58393	Sterimol/B2: 2.67545	Sterimol/B3: 3.88603
Sterimol/B4: 5.44311	Sterimol/L: 16.7792

Surface and Volume Properties
Accessible surface: 508.247	Positive charged surface: 350.999	Negative charged surface: 157.248	Volume: 264.5
Hydrophobic surface: 425.441	Hydrophilic surface: 82.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.