MMsINC Database Search


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MMsINC code: MMs02436689

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C15H20N2O2/c1-3-4-10-16-15(19)14(17-12(2)18)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,16,19)(H,17,18)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3071 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.32651	SlogP: 2.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0585643	Sterimol/B1: 3.0681	Sterimol/B2: 3.1822	Sterimol/B3: 3.35804
Sterimol/B4: 8.35373	Sterimol/L: 14.8121

Surface and Volume Properties
Accessible surface: 537.815	Positive charged surface: 363.628	Negative charged surface: 174.187	Volume: 269.875
Hydrophobic surface: 453.442	Hydrophilic surface: 84.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.