MMsINC Database Search


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MMsINC code: MMs00211764

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C22H21N3O4/c1-28-18-6-3-7-19(29-2)20(18)22(27)25-17-10-8-16(9-11-17)21(26)24-14-15-5-4-12-23-13-15/h3-13H,14H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.166 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.11152	SlogP: 3.5475	Reactive groups: 0

Topological Properties
Globularity: 0.0632075	Sterimol/B1: 2.11522	Sterimol/B2: 2.8276	Sterimol/B3: 5.59721
Sterimol/B4: 8.93605	Sterimol/L: 19.2105

Surface and Volume Properties
Accessible surface: 698.461	Positive charged surface: 488.696	Negative charged surface: 209.765	Volume: 372.75
Hydrophobic surface: 586.645	Hydrophilic surface: 111.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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.