MMsINC Database Search


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MMsINC code: MMs02701396

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1c(cccc1OC)CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C20H20N4O2/c1-12-7-8-15-14(9-12)17-18(24-15)20(23-11-22-17)21-10-13-5-4-6-16(25-2)19(13)26-3/h4-9,11,24H,10H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2245 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.84342	SlogP: 4.31522	Reactive groups: 0

Topological Properties
Globularity: 0.073946	Sterimol/B1: 3.74232	Sterimol/B2: 4.45987	Sterimol/B3: 5.01009
Sterimol/B4: 6.71918	Sterimol/L: 18.2802

Surface and Volume Properties
Accessible surface: 635.307	Positive charged surface: 449.465	Negative charged surface: 180.214	Volume: 338
Hydrophobic surface: 522.336	Hydrophilic surface: 112.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.