MMsINC Database Search


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MMsINC code: MMs01459156

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0921 kcal/mol

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

Topological Properties
Globularity: 0.0916505	Sterimol/B1: 2.54823	Sterimol/B2: 2.89943	Sterimol/B3: 4.93018
Sterimol/B4: 9.78123	Sterimol/L: 15.972

Surface and Volume Properties
Accessible surface: 578.074	Positive charged surface: 354.23	Negative charged surface: 223.844	Volume: 308
Hydrophobic surface: 377.065	Hydrophilic surface: 201.009

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.