MMsINC Database Search


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MMsINC code: MMs01939144

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC)C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C21H21N3O4/c1-3-18(24-13-22-17-11-6-5-10-16(17)20(24)26)19(25)23-15-9-7-8-14(12-15)21(27)28-4-2/h5-13,18H,3-4H2,1-2H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1728 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.21609	SlogP: 3.3962	Reactive groups: 0

Topological Properties
Globularity: 0.0500415	Sterimol/B1: 2.40639	Sterimol/B2: 3.67512	Sterimol/B3: 4.15981
Sterimol/B4: 9.03832	Sterimol/L: 17.2345

Surface and Volume Properties
Accessible surface: 666.693	Positive charged surface: 410.779	Negative charged surface: 255.914	Volume: 358.625
Hydrophobic surface: 505.142	Hydrophilic surface: 161.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.