MMsINC Database Search


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MMsINC code: MMs01741478

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(C)c1ccccc1CCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C20H20N4O/c1-13-7-8-16-15(11-13)18-19(24-16)20(23-12-22-18)21-10-9-14-5-3-4-6-17(14)25-2/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8443 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.85451	SlogP: 4.08269	Reactive groups: 0

Topological Properties
Globularity: 0.0686757	Sterimol/B1: 3.93385	Sterimol/B2: 4.04081	Sterimol/B3: 4.30043
Sterimol/B4: 4.64365	Sterimol/L: 19.4189

Surface and Volume Properties
Accessible surface: 623.541	Positive charged surface: 423.841	Negative charged surface: 194.072	Volume: 328.875
Hydrophobic surface: 517.549	Hydrophilic surface: 105.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.