MMsINC Database Search


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MMsINC code: MMs01670405

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)c1cc(ccc1)C)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.324 kcal/mol

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

Topological Properties
Globularity: 0.223159	Sterimol/B1: 2.5032	Sterimol/B2: 3.79165	Sterimol/B3: 5.41774
Sterimol/B4: 9.56879	Sterimol/L: 15.7243

Surface and Volume Properties
Accessible surface: 609.418	Positive charged surface: 390.276	Negative charged surface: 219.142	Volume: 362.75
Hydrophobic surface: 446.784	Hydrophilic surface: 162.634

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.