MMsINC Database Search


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MMsINC code: MMs02053740

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1ccc(N2C=CN(CC(=O)Nc3ccc(cc3)CC)C(=O)C2=O)cc1

InChI:

InChI=1/C21H21N3O4/c1-3-15-4-6-16(7-5-15)22-19(25)14-23-12-13-24(21(27)20(23)26)17-8-10-18(28-2)11-9-17/h4-13H,3,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.916 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.77167	SlogP: 2.54267	Reactive groups: 0

Topological Properties
Globularity: 0.0318827	Sterimol/B1: 2.6273	Sterimol/B2: 3.32076	Sterimol/B3: 4.33762
Sterimol/B4: 6.5546	Sterimol/L: 21.936

Surface and Volume Properties
Accessible surface: 672.395	Positive charged surface: 423.658	Negative charged surface: 248.737	Volume: 362.625
Hydrophobic surface: 522.538	Hydrophilic surface: 149.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.