MMsINC Database Search


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MMsINC code: MMs01681139

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)CN1C(=O)C=CN(Cc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3124 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -3.95982	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0344671	Sterimol/B1: 3.116	Sterimol/B2: 3.30681	Sterimol/B3: 3.88789
Sterimol/B4: 7.38989	Sterimol/L: 20.7745

Surface and Volume Properties
Accessible surface: 673.6	Positive charged surface: 420.058	Negative charged surface: 253.541	Volume: 361.875
Hydrophobic surface: 546.223	Hydrophilic surface: 127.377

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.