MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02264233

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C1N(CC(CC)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H20N2O2/c1-3-11(2)10-17-14(18)13(16-15(17)19)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,19)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3398 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.10983	SlogP: 2.19557	Reactive groups: 0

Topological Properties
Globularity: 0.0605465	Sterimol/B1: 2.53103	Sterimol/B2: 3.36169	Sterimol/B3: 4.14173
Sterimol/B4: 4.60577	Sterimol/L: 16.6249

Surface and Volume Properties
Accessible surface: 503.378	Positive charged surface: 317.052	Negative charged surface: 186.326	Volume: 266.875
Hydrophobic surface: 379.294	Hydrophilic surface: 124.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.