MMsINC Database Search


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MMsINC code: MMs01894640

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

O(C)c1ccc(cc1)CN1C(=O)\C(=C\c2c3c([nH]c2)cccc3)\C(=O)NC1=O

InChI:

InChI=1/C21H17N3O4/c1-28-15-8-6-13(7-9-15)12-24-20(26)17(19(25)23-21(24)27)10-14-11-22-18-5-3-2-4-16(14)18/h2-11,22H,12H2,1H3,(H,23,25,27)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.481 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -4.81329	SlogP: 3.1049	Reactive groups: 0

Topological Properties
Globularity: 0.14305	Sterimol/B1: 2.2033	Sterimol/B2: 3.2812	Sterimol/B3: 4.96011
Sterimol/B4: 9.76243	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 615.342	Positive charged surface: 377.827	Negative charged surface: 232.551	Volume: 340.5
Hydrophobic surface: 443.062	Hydrophilic surface: 172.28

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.