MMsINC Database Search


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MMsINC code: MMs01748733

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(CC)c1cc2c3ncnc(NCCc4ccccc4)c3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6463 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.7078	SlogP: 4.16437	Reactive groups: 0

Topological Properties
Globularity: 0.0221901	Sterimol/B1: 3.6178	Sterimol/B2: 3.61814	Sterimol/B3: 4.47086
Sterimol/B4: 5.17249	Sterimol/L: 21.8536

Surface and Volume Properties
Accessible surface: 629.89	Positive charged surface: 413.799	Negative charged surface: 210.15	Volume: 328.625
Hydrophobic surface: 496.158	Hydrophilic surface: 133.732

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.