MMsINC Database Search


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MMsINC code: MMs01521152

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)C)C(=O)NC12CCCc1c2cccc1

InChI:

InChI=1/C17H21N3O3/c1-11(2)18-14(21)10-20-15(22)17(19-16(20)23)9-5-7-12-6-3-4-8-13(12)17/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(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)=35.3816 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.53024	SlogP: 1.60607	Reactive groups: 0

Topological Properties
Globularity: 0.111418	Sterimol/B1: 3.61404	Sterimol/B2: 4.76512	Sterimol/B3: 4.81744
Sterimol/B4: 5.30222	Sterimol/L: 14.599

Surface and Volume Properties
Accessible surface: 549.545	Positive charged surface: 364.238	Negative charged surface: 185.307	Volume: 301.25
Hydrophobic surface: 389.59	Hydrophilic surface: 159.955

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.