MMsINC Database Search


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MMsINC code: MMs00676308

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C/Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H19N3O5/c1-3-29-20(27)14-7-9-15(10-8-14)22-12-17-18(25)23-21(28)24(19(17)26)16-6-4-5-13(2)11-16/h4-12,22H,3H2,1-2H3,(H,23,25,28)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9327 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -5.30148	SlogP: 2.75052	Reactive groups: 0

Topological Properties
Globularity: 0.0284824	Sterimol/B1: 3.73086	Sterimol/B2: 4.27657	Sterimol/B3: 5.40252
Sterimol/B4: 5.40638	Sterimol/L: 20.6151

Surface and Volume Properties
Accessible surface: 678.368	Positive charged surface: 391.991	Negative charged surface: 286.377	Volume: 362
Hydrophobic surface: 477.362	Hydrophilic surface: 201.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.