MMsINC Database Search


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MMsINC code: MMs01628137

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1cc(C)c(NC(=O)C2=NN(C(C)C)C(=O)c3c2cccc3)cc1OC

InChI:

InChI=1/C21H23N3O4/c1-12(2)24-21(26)15-9-7-6-8-14(15)19(23-24)20(25)22-16-11-18(28-5)17(27-4)10-13(16)3/h6-12H,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.667 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.99754	SlogP: 3.21922	Reactive groups: 0

Topological Properties
Globularity: 0.0522073	Sterimol/B1: 2.35335	Sterimol/B2: 3.13988	Sterimol/B3: 4.82758
Sterimol/B4: 9.03011	Sterimol/L: 16.8453

Surface and Volume Properties
Accessible surface: 643.359	Positive charged surface: 447.413	Negative charged surface: 195.946	Volume: 365.375
Hydrophobic surface: 526.285	Hydrophilic surface: 117.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.