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MMsINC code: MMs02060281

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1ccc(N2C=CN(CC(=O)NCCc3ccccc3)C(=O)C2=O)cc1

InChI:

InChI=1/C22H23N3O4/c1-2-29-19-10-8-18(9-11-19)25-15-14-24(21(27)22(25)28)16-20(26)23-13-12-17-6-4-3-5-7-17/h3-11,14-15H,2,12-13,16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.994 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.11525	SlogP: 2.09057	Reactive groups: 0

Topological Properties
Globularity: 0.0309157	Sterimol/B1: 2.76343	Sterimol/B2: 3.81761	Sterimol/B3: 3.87801
Sterimol/B4: 6.86879	Sterimol/L: 22.3954

Surface and Volume Properties
Accessible surface: 718.368	Positive charged surface: 440.104	Negative charged surface: 278.263	Volume: 379.875
Hydrophobic surface: 563.279	Hydrophilic surface: 155.089

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.