MMsINC Database Search


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MMsINC code: MMs02047767

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C1N(CC(NC(=O)NC(CC)CO)C1)c1ccc(cc1)C

InChI:

InChI=1/C16H23N3O3/c1-3-12(10-20)17-16(22)18-13-8-15(21)19(9-13)14-6-4-11(2)5-7-14/h4-7,12-13,20H,3,8-10H2,1-2H3,(H2,17,18,22)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2785 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.32589	SlogP: 1.17042	Reactive groups: 1

Topological Properties
Globularity: 0.0232777	Sterimol/B1: 2.21906	Sterimol/B2: 2.91013	Sterimol/B3: 3.50798
Sterimol/B4: 6.95818	Sterimol/L: 18.2256

Surface and Volume Properties
Accessible surface: 589.64	Positive charged surface: 410.198	Negative charged surface: 179.443	Volume: 300.875
Hydrophobic surface: 433.856	Hydrophilic surface: 155.784

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.