MMsINC Database Search


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MMsINC code: MMs02003739

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O=C1N(CCCC(=O)N2CCN(CC2)c2ncccn2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C20H22N6O3/c27-17(24-11-13-25(14-12-24)19-21-8-4-9-22-19)7-3-10-26-18(28)15-5-1-2-6-16(15)23-20(26)29/h1-2,4-6,8-9H,3,7,10-14H2,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9732 kcal/mol

Physical Properties
Molecular Weight: 394.435 g/mol	logS: -3.35737	SlogP: 1.5933	Reactive groups: 0

Topological Properties
Globularity: 0.0439008	Sterimol/B1: 3.00141	Sterimol/B2: 3.54608	Sterimol/B3: 3.99845
Sterimol/B4: 5.25965	Sterimol/L: 21.8603

Surface and Volume Properties
Accessible surface: 660.67	Positive charged surface: 480.903	Negative charged surface: 179.767	Volume: 363.125
Hydrophobic surface: 507.703	Hydrophilic surface: 152.967

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.