MMsINC Database Search


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

MMsINC code: MMs01457676

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NCC)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C15H19N3O3/c1-3-15(11-8-6-5-7-9-11)13(20)18(14(21)17-15)10-12(19)16-4-2/h5-9H,3-4,10H2,1-2H3,(H,16,19)(H,17,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0375 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.83115	SlogP: 1.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0988847	Sterimol/B1: 2.17274	Sterimol/B2: 3.42067	Sterimol/B3: 4.35637
Sterimol/B4: 8.93608	Sterimol/L: 14.0901

Surface and Volume Properties
Accessible surface: 518.629	Positive charged surface: 332.116	Negative charged surface: 186.513	Volume: 277.875
Hydrophobic surface: 357.403	Hydrophilic surface: 161.226

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