MMsINC Database Search


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MMsINC code: MMs01798287

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O(C)c1ccc(OC)cc1CN(CC=C)C(=O)N1CCNC1=O

InChI:

InChI=1/C16H21N3O4/c1-4-8-18(16(21)19-9-7-17-15(19)20)11-12-10-13(22-2)5-6-14(12)23-3/h4-6,10H,1,7-9,11H2,2-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.567 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -2.13461	SlogP: 2.1034	Reactive groups: 0

Topological Properties
Globularity: 0.127514	Sterimol/B1: 2.54397	Sterimol/B2: 5.17641	Sterimol/B3: 5.39971
Sterimol/B4: 6.83885	Sterimol/L: 14.586

Surface and Volume Properties
Accessible surface: 551.41	Positive charged surface: 446.352	Negative charged surface: 105.058	Volume: 302
Hydrophobic surface: 424.601	Hydrophilic surface: 126.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.