MMsINC Database Search


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MMsINC code: MMs01687281

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)c1ccccc1C)CCO

InChI:

InChI=1/C21H22N4O4/c1-14-7-5-6-10-16(14)20(28)24(11-12-26)17-18(22)25(21(29)23-19(17)27)13-15-8-3-2-4-9-15/h2-10,26H,11-13,22H2,1H3,(H,23,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.15 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -4.29249	SlogP: 1.57572	Reactive groups: 0

Topological Properties
Globularity: 0.112265	Sterimol/B1: 3.28709	Sterimol/B2: 4.09539	Sterimol/B3: 4.72893
Sterimol/B4: 6.6826	Sterimol/L: 16.6149

Surface and Volume Properties
Accessible surface: 617.883	Positive charged surface: 381.796	Negative charged surface: 236.088	Volume: 364.375
Hydrophobic surface: 433.89	Hydrophilic surface: 183.993

Pharmacophoric Properties
Hydrogen bond donors: 3	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.