MMsINC Database Search


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MMsINC code: MMs00736169

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C1N(c2ccc(cc2)C)C(=O)N(CCOC)C1CC(=O)Nc1ccccc1

InChI:

InChI=1/C21H23N3O4/c1-15-8-10-17(11-9-15)24-20(26)18(23(21(24)27)12-13-28-2)14-19(25)22-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9165 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.24727	SlogP: 2.80742	Reactive groups: 0

Topological Properties
Globularity: 0.0805141	Sterimol/B1: 2.13623	Sterimol/B2: 3.80361	Sterimol/B3: 3.99942
Sterimol/B4: 11.7414	Sterimol/L: 17.08

Surface and Volume Properties
Accessible surface: 670.28	Positive charged surface: 451.244	Negative charged surface: 219.036	Volume: 366
Hydrophobic surface: 593.998	Hydrophilic surface: 76.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.