MMsINC Database Search


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

MMsINC code: MMs02222338

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(N(C)C(=O)c2c1cccc2)CCCC(=O)NC(C)C

InChI:

InChI=1/C16H21N3O3/c1-11(2)17-14(20)9-6-10-19-16(22)13-8-5-4-7-12(13)15(21)18(19)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0949 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.6366	SlogP: 1.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0594127	Sterimol/B1: 3.40151	Sterimol/B2: 3.64996	Sterimol/B3: 3.80569
Sterimol/B4: 6.03682	Sterimol/L: 17.5807

Surface and Volume Properties
Accessible surface: 568.026	Positive charged surface: 383.6	Negative charged surface: 184.426	Volume: 294.625
Hydrophobic surface: 417.866	Hydrophilic surface: 150.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.