MMsINC Database Search


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MMsINC code: MMs00568813

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCCC)C

InChI:

InChI=1/C17H21N3O3/c1-3-4-9-20-10-13-14(16(20)22)15(18-17(23)19(13)2)11-5-7-12(21)8-6-11/h5-8,15,21H,3-4,9-10H2,1-2H3,(H,18,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6903 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.89371	SlogP: 2.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0932136	Sterimol/B1: 3.10476	Sterimol/B2: 4.13656	Sterimol/B3: 4.22155
Sterimol/B4: 7.57583	Sterimol/L: 15.746

Surface and Volume Properties
Accessible surface: 564.155	Positive charged surface: 403.145	Negative charged surface: 161.01	Volume: 302.125
Hydrophobic surface: 397.853	Hydrophilic surface: 166.302

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.