MMsINC Database Search


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MMsINC code: MMs02086078

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2cccnc2)cc1

InChI:

InChI=1/C20H20N4O2/c1-26-17-8-6-16(7-9-17)22-20(25)24-13-12-23-11-3-5-18(23)19(24)15-4-2-10-21-14-15/h2-11,14,19H,12-13H2,1H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1392 kcal/mol

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

Topological Properties
Globularity: 0.0925028	Sterimol/B1: 3.35099	Sterimol/B2: 4.47615	Sterimol/B3: 5.26324
Sterimol/B4: 5.88313	Sterimol/L: 16.8549

Surface and Volume Properties
Accessible surface: 598.969	Positive charged surface: 416.052	Negative charged surface: 182.917	Volume: 336.125
Hydrophobic surface: 522.174	Hydrophilic surface: 76.795

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.