MMsINC Database Search


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

MMsINC code: MMs01995394

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(=O)C(N(C)C)CC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H21N3O3/c1-16(2)11-7-5-10(6-8-11)15-13(18)9-12(14(19)20)17(3)4/h5-8,12H,9H2,1-4H3,(H,15,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.7 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.29003	SlogP: 1.096	Reactive groups: 0

Topological Properties
Globularity: 0.0727896	Sterimol/B1: 2.4	Sterimol/B2: 3.72971	Sterimol/B3: 4.56549
Sterimol/B4: 5.97836	Sterimol/L: 16.0479

Surface and Volume Properties
Accessible surface: 534.711	Positive charged surface: 425.86	Negative charged surface: 108.851	Volume: 275.625
Hydrophobic surface: 423.316	Hydrophilic surface: 111.395

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.