MMsINC Database Search


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MMsINC code: MMs00334460

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2)c(N2CCN(CC2)C(=O)C)cc1)C

InChI:

InChI=1/C21H23N3O4/c1-15(25)23-10-12-24(13-11-23)19-9-8-17(21(27)28-2)14-18(19)22-20(26)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.316 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -3.88679	SlogP: 2.394	Reactive groups: 0

Topological Properties
Globularity: 0.073613	Sterimol/B1: 2.65001	Sterimol/B2: 4.69562	Sterimol/B3: 5.67954
Sterimol/B4: 10.0504	Sterimol/L: 16.3012

Surface and Volume Properties
Accessible surface: 652.304	Positive charged surface: 432.409	Negative charged surface: 219.895	Volume: 363.5
Hydrophobic surface: 534.778	Hydrophilic surface: 117.526

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: 1

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Ions/Tautomers related molecules: no related molecules available.