MMsINC Database Search


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MMsINC code: MMs01594389

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1ccccc1CN(C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1)C

InChI:

InChI=1/C21H23N3O4/c1-21(16-10-5-4-6-11-16)19(26)24(20(27)22-21)14-18(25)23(2)13-15-9-7-8-12-17(15)28-3/h4-12H,13-14H2,1-3H3,(H,22,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5136 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.01446	SlogP: 2.6987	Reactive groups: 0

Topological Properties
Globularity: 0.104685	Sterimol/B1: 2.31909	Sterimol/B2: 3.45306	Sterimol/B3: 5.5374
Sterimol/B4: 7.43179	Sterimol/L: 16.0791

Surface and Volume Properties
Accessible surface: 644.525	Positive charged surface: 424.778	Negative charged surface: 219.747	Volume: 363.25
Hydrophobic surface: 517.434	Hydrophilic surface: 127.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.