MMsINC Database Search


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MMsINC code: MMs00618307

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(NCC(C)C)c1cc(NC(=O)C(C)=C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.145 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.97703	SlogP: 2.587	Reactive groups: 0

Topological Properties
Globularity: 0.0283048	Sterimol/B1: 2.24501	Sterimol/B2: 4.1105	Sterimol/B3: 4.73624
Sterimol/B4: 4.97937	Sterimol/L: 17.262

Surface and Volume Properties
Accessible surface: 535.681	Positive charged surface: 325.731	Negative charged surface: 209.95	Volume: 270.75
Hydrophobic surface: 379.887	Hydrophilic surface: 155.794

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.