MMsINC Database Search


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MMsINC code: MMs01351547

Type: Neutral
Formula: C₂₀H₁₈N₄O₄

SMILES:

O(CC(=O)NCCNC(=O)COc1ccc(cc1)C#N)c1ccc(cc1)C#N

InChI:

InChI=1/C20H18N4O4/c21-11-15-1-5-17(6-2-15)27-13-19(25)23-9-10-24-20(26)14-28-18-7-3-16(12-22)4-8-18/h1-8H,9-10,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.376 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -4.32698	SlogP: 1.12017	Reactive groups: 0

Topological Properties
Globularity: 0.0031461	Sterimol/B1: 2.37459	Sterimol/B2: 2.37618	Sterimol/B3: 2.97082
Sterimol/B4: 5.11066	Sterimol/L: 27.3031

Surface and Volume Properties
Accessible surface: 711.622	Positive charged surface: 411.938	Negative charged surface: 299.685	Volume: 359.375
Hydrophobic surface: 435.591	Hydrophilic surface: 276.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.