MMsINC Database Search


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MMsINC code: MMs03680452

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O(C(=O)c1ccc(NC(=O)CNC(=O)C(=O)Nc2ccc(cc2)C)cc1)CC

InChI:

InChI=1/C20H21N3O5/c1-3-28-20(27)14-6-10-15(11-7-14)22-17(24)12-21-18(25)19(26)23-16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.81 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.93883	SlogP: 1.86512	Reactive groups: 0

Topological Properties
Globularity: 0.0133288	Sterimol/B1: 2.54181	Sterimol/B2: 3.75232	Sterimol/B3: 3.92866
Sterimol/B4: 5.60904	Sterimol/L: 24.4281

Surface and Volume Properties
Accessible surface: 707.16	Positive charged surface: 441.894	Negative charged surface: 265.266	Volume: 358.5
Hydrophobic surface: 496.735	Hydrophilic surface: 210.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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.