MMsINC Database Search


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MMsINC code: MMs01341334

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O5/c1-13-4-10-17(11-5-13)24-14(2)19(26)23(21(24)28)12-18(25)22-16-8-6-15(7-9-16)20(27)29-3/h4-11,14H,12H2,1-3H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2331 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.93165	SlogP: 2.57742	Reactive groups: 0

Topological Properties
Globularity: 0.0943284	Sterimol/B1: 2.54889	Sterimol/B2: 3.0667	Sterimol/B3: 6.28692
Sterimol/B4: 7.53861	Sterimol/L: 20.3145

Surface and Volume Properties
Accessible surface: 674.678	Positive charged surface: 422.07	Negative charged surface: 252.609	Volume: 365.875
Hydrophobic surface: 511.062	Hydrophilic surface: 163.616

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.