MMsINC Database Search


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

MMsINC code: MMs01835007

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)N(Cc1ccccc1)C)C(CC)C

InChI:

InChI=1/C15H22N2O3/c1-4-11(2)13(14(18)19)16-15(20)17(3)10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,16,20)(H,18,19)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2405 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.50805	SlogP: 2.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0990097	Sterimol/B1: 3.36295	Sterimol/B2: 3.46881	Sterimol/B3: 3.93498
Sterimol/B4: 6.53065	Sterimol/L: 14.9607

Surface and Volume Properties
Accessible surface: 524.651	Positive charged surface: 348.979	Negative charged surface: 175.672	Volume: 283.125
Hydrophobic surface: 378.452	Hydrophilic surface: 146.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01835008
IBS-ZINC02332969