MMsINC Database Search


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MMsINC code: MMs02086077

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1cc(NC(=O)N2CCn3c(ccc3)C2c2cccnc2)ccc1

InChI:

InChI=1/C20H20N4O2/c1-26-17-7-2-6-16(13-17)22-20(25)24-12-11-23-10-4-8-18(23)19(24)15-5-3-9-21-14-15/h2-10,13-14,19H,11-12H2,1H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4294 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -2.28923	SlogP: 3.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0830733	Sterimol/B1: 2.63794	Sterimol/B2: 4.28931	Sterimol/B3: 4.6528
Sterimol/B4: 7.21751	Sterimol/L: 16.6422

Surface and Volume Properties
Accessible surface: 597.898	Positive charged surface: 424.82	Negative charged surface: 173.078	Volume: 332.125
Hydrophobic surface: 534.444	Hydrophilic surface: 63.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.