MMsINC Database Search


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MMsINC code: MMs01637720

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

Oc1cc(ccc1)C(OC(C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)C)=O

InChI:

InChI=1/C21H21N3O5/c1-13-18(20(27)24(23(13)3)16-9-5-4-6-10-16)22-19(26)14(2)29-21(28)15-8-7-11-17(25)12-15/h4-12,14,25H,1-3H3,(H,22,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.315 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.36087	SlogP: 2.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0817413	Sterimol/B1: 2.23782	Sterimol/B2: 2.76713	Sterimol/B3: 5.65312
Sterimol/B4: 8.36412	Sterimol/L: 19.4341

Surface and Volume Properties
Accessible surface: 687.18	Positive charged surface: 407.871	Negative charged surface: 279.309	Volume: 369.625
Hydrophobic surface: 516.546	Hydrophilic surface: 170.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.