MMsINC Database Search


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MMsINC code: MMs01040294

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1ccc(NC(=O)CN2C=CN(CCc3ccccc3)C(=O)C2=O)cc1

InChI:

InChI=1/C21H21N3O4/c1-28-18-9-7-17(8-10-18)22-19(25)15-24-14-13-23(20(26)21(24)27)12-11-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.165 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -3.78804	SlogP: 2.01837	Reactive groups: 0

Topological Properties
Globularity: 0.0405595	Sterimol/B1: 2.30959	Sterimol/B2: 3.33595	Sterimol/B3: 4.88814
Sterimol/B4: 6.20333	Sterimol/L: 22.2463

Surface and Volume Properties
Accessible surface: 664.396	Positive charged surface: 411.034	Negative charged surface: 253.362	Volume: 361.125
Hydrophobic surface: 540.062	Hydrophilic surface: 124.334

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.