MMsINC Database Search


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MMsINC code: MMs03958820

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H24N4O4/c26-20(23-14-16-4-5-17-18(13-16)29-15-28-17)6-7-21(27)25-11-9-24(10-12-25)19-3-1-2-8-22-19/h1-5,8,13H,6-7,9-12,14-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.964 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -2.24024	SlogP: 1.8219	Reactive groups: 0

Topological Properties
Globularity: 0.0351889	Sterimol/B1: 2.24201	Sterimol/B2: 3.55177	Sterimol/B3: 4.38468
Sterimol/B4: 6.01131	Sterimol/L: 23.2805

Surface and Volume Properties
Accessible surface: 693.503	Positive charged surface: 509.249	Negative charged surface: 184.254	Volume: 374.25
Hydrophobic surface: 535.198	Hydrophilic surface: 158.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.