MMsINC Database Search


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MMsINC code: MMs02218707

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(Cc1cccnc1)C(=O)NCc1ccc(cc1)C(=O)Nc1ccccc1N

InChI:

InChI=1/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8816 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -3.80846	SlogP: 3.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0550873	Sterimol/B1: 3.5065	Sterimol/B2: 3.93264	Sterimol/B3: 4.46783
Sterimol/B4: 6.00974	Sterimol/L: 21.5299

Surface and Volume Properties
Accessible surface: 687.656	Positive charged surface: 443.322	Negative charged surface: 244.334	Volume: 358
Hydrophobic surface: 512.517	Hydrophilic surface: 175.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.