MMsINC Database Search


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MMsINC code: MMs00921028

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccc(cc3)C)C=CC=C4)ccc2OC1

InChI:

InChI=1/C21H17N3O2/c1-14-5-7-15(8-6-14)20-21(24-11-3-2-4-19(24)23-20)22-16-9-10-17-18(12-16)26-13-25-17/h2-12,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.921 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.3715	SlogP: 4.82832	Reactive groups: 0

Topological Properties
Globularity: 0.0664868	Sterimol/B1: 3.71118	Sterimol/B2: 3.76343	Sterimol/B3: 4.07538
Sterimol/B4: 9.65819	Sterimol/L: 14.9763

Surface and Volume Properties
Accessible surface: 589.046	Positive charged surface: 357.12	Negative charged surface: 231.926	Volume: 328.625
Hydrophobic surface: 505.304	Hydrophilic surface: 83.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.