MMsINC Database Search


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

MMsINC code: MMs01545411

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1(C)C

InChI:

InChI=1/C15H19N3O3/c1-10-4-6-11(7-5-10)8-16-12(19)9-18-13(20)15(2,3)17-14(18)21/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2111 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.1033	SlogP: 1.20802	Reactive groups: 0

Topological Properties
Globularity: 0.0477796	Sterimol/B1: 2.85839	Sterimol/B2: 3.5742	Sterimol/B3: 4.14368
Sterimol/B4: 4.53512	Sterimol/L: 17.8172

Surface and Volume Properties
Accessible surface: 559.097	Positive charged surface: 349.381	Negative charged surface: 209.716	Volume: 279.125
Hydrophobic surface: 373.661	Hydrophilic surface: 185.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.