MMsINC Database Search


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MMsINC code: MMs02096599

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1)CN1CCn2ncc(c2C1=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H20N4O3/c1-28-17-9-7-15(8-10-17)14-24-11-12-25-19(21(24)27)18(13-22-25)20(26)23-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4281 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -3.8451	SlogP: 3.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0599963	Sterimol/B1: 2.28018	Sterimol/B2: 2.43489	Sterimol/B3: 5.57866
Sterimol/B4: 9.05494	Sterimol/L: 17.8633

Surface and Volume Properties
Accessible surface: 644.656	Positive charged surface: 438.26	Negative charged surface: 206.396	Volume: 355.875
Hydrophobic surface: 549.339	Hydrophilic surface: 95.317

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.