MMsINC Database Search


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MMsINC code: MMs02109447

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O1CCN(CC1)C(=O)COc1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.304 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.48768	SlogP: 2.4432	Reactive groups: 0

Topological Properties
Globularity: 0.0104786	Sterimol/B1: 2.43239	Sterimol/B2: 2.80224	Sterimol/B3: 3.21794
Sterimol/B4: 8.6892	Sterimol/L: 20.4605

Surface and Volume Properties
Accessible surface: 655.808	Positive charged surface: 455.365	Negative charged surface: 194.908	Volume: 359.625
Hydrophobic surface: 561.029	Hydrophilic surface: 94.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.