MMsINC Database Search


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MMsINC code: MMs00334625

Type: Neutral
Formula: C₂₁H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc2NC(=O)Nc2cc1)-c1ccccc1)C

InChI:

InChI=1/C21H17N5O3/c1-24-16-11-26(13-8-9-14-15(10-13)23-20(28)22-14)18(12-6-4-3-5-7-12)17(16)19(27)25(2)21(24)29/h3-11H,1-2H3,(H2,22,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3873 kcal/mol

Physical Properties
Molecular Weight: 387.399 g/mol	logS: -4.50386	SlogP: 3.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0561637	Sterimol/B1: 1.97187	Sterimol/B2: 3.15126	Sterimol/B3: 3.48284
Sterimol/B4: 10.5016	Sterimol/L: 16.5424

Surface and Volume Properties
Accessible surface: 606.564	Positive charged surface: 408.405	Negative charged surface: 198.159	Volume: 347
Hydrophobic surface: 413.467	Hydrophilic surface: 193.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.