MMsINC Database Search


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

MMsINC code: MMs02122845

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CC(O)CN1CCCCC1)c1ccc(cc1)CC(=O)N

InChI:

InChI=1/C16H24N2O3/c17-16(20)10-13-4-6-15(7-5-13)21-12-14(19)11-18-8-2-1-3-9-18/h4-7,14,19H,1-3,8-12H2,(H2,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0722 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.19835	SlogP: 0.93997	Reactive groups: 0

Topological Properties
Globularity: 0.0321588	Sterimol/B1: 2.6268	Sterimol/B2: 3.24696	Sterimol/B3: 3.53547
Sterimol/B4: 5.27349	Sterimol/L: 19.2839

Surface and Volume Properties
Accessible surface: 579.023	Positive charged surface: 433.96	Negative charged surface: 145.063	Volume: 294.75
Hydrophobic surface: 424.164	Hydrophilic surface: 154.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02122846
KEYORGANICS-ZINC04105084