MMsINC Database Search


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MMsINC code: MMs01720624

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C)c1cc2c(N=CN(CC(=O)Nc3cc(ccc3)C(=O)C)C2=O)cc1OC

InChI:

InChI=1/C20H19N3O5/c1-12(24)13-5-4-6-14(7-13)22-19(25)10-23-11-21-16-9-18(28-3)17(27-2)8-15(16)20(23)26/h4-9,11H,10H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.53 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.3912	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0993868	Sterimol/B1: 2.29003	Sterimol/B2: 3.5245	Sterimol/B3: 5.59486
Sterimol/B4: 8.13622	Sterimol/L: 17.7321

Surface and Volume Properties
Accessible surface: 653.347	Positive charged surface: 449.877	Negative charged surface: 203.47	Volume: 349.875
Hydrophobic surface: 487.473	Hydrophilic surface: 165.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.