MMsINC Database Search


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MMsINC code: MMs00416297

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1CCN(CC1)c1nc(cc(OCC)n1)C

InChI:

InChI=1/C21H28N4O3/c1-4-27-18-9-7-6-8-17(18)23-20(26)16-10-12-25(13-11-16)21-22-15(3)14-19(24-21)28-5-2/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8253 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -4.50201	SlogP: 3.43752	Reactive groups: 0

Topological Properties
Globularity: 0.104493	Sterimol/B1: 2.03497	Sterimol/B2: 4.69357	Sterimol/B3: 6.67047
Sterimol/B4: 8.39176	Sterimol/L: 18.4643

Surface and Volume Properties
Accessible surface: 720.545	Positive charged surface: 523.688	Negative charged surface: 196.857	Volume: 381.375
Hydrophobic surface: 595.898	Hydrophilic surface: 124.647

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.