MMsINC Database Search


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MMsINC code: MMs01459154

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C17H21N3O3/c1-3-10-17(13-8-6-5-7-9-13)15(22)20(16(23)19-17)12-14(21)18-11-4-2/h4-9H,2-3,10-12H2,1H3,(H,18,21)(H,19,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2531 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.51539	SlogP: 1.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0905348	Sterimol/B1: 1.969	Sterimol/B2: 4.04653	Sterimol/B3: 4.32102
Sterimol/B4: 8.49053	Sterimol/L: 17.2529

Surface and Volume Properties
Accessible surface: 579.685	Positive charged surface: 353.835	Negative charged surface: 225.85	Volume: 311.25
Hydrophobic surface: 377.705	Hydrophilic surface: 201.98

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

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Ions/Tautomers related molecules: no related molecules available.