MMsINC Database Search


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MMsINC code: MMs00231891

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)CN1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C21H23N3O4/c1-4-27-15-10-11-19(28-5-2)18(12-15)23-20(25)13-24-14(3)22-17-9-7-6-8-16(17)21(24)26/h6-12H,4-5,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6091 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.84443	SlogP: 3.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0648943	Sterimol/B1: 2.13307	Sterimol/B2: 3.87519	Sterimol/B3: 4.42609
Sterimol/B4: 11.5973	Sterimol/L: 16.9616

Surface and Volume Properties
Accessible surface: 693.156	Positive charged surface: 454.816	Negative charged surface: 238.34	Volume: 364.875
Hydrophobic surface: 552.233	Hydrophilic surface: 140.923

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.