MMsINC Database Search


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MMsINC code: MMs01701290

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O(C)c1cc(N2C(=O)C(Nc3ccc(cc3)C(=O)N(C)C)CC2=O)ccc1OC

InChI:

InChI=1/C21H23N3O5/c1-23(2)20(26)13-5-7-14(8-6-13)22-16-12-19(25)24(21(16)27)15-9-10-17(28-3)18(11-15)29-4/h5-11,16,22H,12H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.654 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -3.63075	SlogP: 2.1496	Reactive groups: 0

Topological Properties
Globularity: 0.106869	Sterimol/B1: 3.41201	Sterimol/B2: 4.22628	Sterimol/B3: 5.13763
Sterimol/B4: 7.14671	Sterimol/L: 18.9999

Surface and Volume Properties
Accessible surface: 677.426	Positive charged surface: 495.429	Negative charged surface: 181.996	Volume: 370.5
Hydrophobic surface: 545.005	Hydrophilic surface: 132.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.