MMsINC Database Search


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MMsINC code: MMs01605055

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C21H20N4O3/c26-19(14-18-16-8-4-5-9-17(16)20(27)23-22-18)24-10-12-25(13-11-24)21(28)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.87 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.12327	SlogP: 1.5088	Reactive groups: 0

Topological Properties
Globularity: 0.0319805	Sterimol/B1: 2.92227	Sterimol/B2: 3.14802	Sterimol/B3: 3.52462
Sterimol/B4: 7.47999	Sterimol/L: 17.759

Surface and Volume Properties
Accessible surface: 621.94	Positive charged surface: 389.167	Negative charged surface: 232.772	Volume: 349.125
Hydrophobic surface: 464.603	Hydrophilic surface: 157.337

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.