MMsINC Database Search


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MMsINC code: MMs01999721

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1NC(=O)NC(=C1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C16H19N3O3/c1-11(7-8-12-5-3-2-4-6-12)17-14(20)9-13-10-15(21)19-16(22)18-13/h2-6,10-11H,7-9H2,1H3,(H,17,20)(H2,18,19,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3686 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.12469	SlogP: 1.23727	Reactive groups: 0

Topological Properties
Globularity: 0.0697787	Sterimol/B1: 2.08115	Sterimol/B2: 3.5518	Sterimol/B3: 3.81462
Sterimol/B4: 7.42232	Sterimol/L: 17.686

Surface and Volume Properties
Accessible surface: 567.49	Positive charged surface: 342.841	Negative charged surface: 224.65	Volume: 289
Hydrophobic surface: 360.395	Hydrophilic surface: 207.095

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.