MMsINC Database Search


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MMsINC code: MMs01045584

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)CN1C=CN(Cc2ccccc2)C(=O)C1=O

InChI:

InChI=1/C21H21N3O4/c1-2-28-18-11-7-6-10-17(18)22-19(25)15-24-13-12-23(20(26)21(24)27)14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.86 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.05378	SlogP: 2.6324	Reactive groups: 0

Topological Properties
Globularity: 0.0403417	Sterimol/B1: 2.0095	Sterimol/B2: 3.78977	Sterimol/B3: 3.88
Sterimol/B4: 8.45505	Sterimol/L: 19.4039

Surface and Volume Properties
Accessible surface: 664.436	Positive charged surface: 410.542	Negative charged surface: 253.893	Volume: 362.125
Hydrophobic surface: 521.246	Hydrophilic surface: 143.19

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.