MMsINC Database Search


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MMsINC code: MMs00248491

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)CN1N=C(c2c(cccc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.674 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.84443	SlogP: 3.3025	Reactive groups: 0

Topological Properties
Globularity: 0.0873693	Sterimol/B1: 2.10624	Sterimol/B2: 4.26214	Sterimol/B3: 5.00343
Sterimol/B4: 11.6613	Sterimol/L: 16.7692

Surface and Volume Properties
Accessible surface: 702.525	Positive charged surface: 467.579	Negative charged surface: 234.946	Volume: 368.5
Hydrophobic surface: 554.442	Hydrophilic surface: 148.083

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.