MMsINC Database Search


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MMsINC code: MMs03884249

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NC)-c2ccccc2)cc1

InChI:

InChI=1/C21H20N4O/c1-3-26-17-11-9-16(10-12-17)25-13-18(15-7-5-4-6-8-15)19-20(22-2)23-14-24-21(19)25/h4-14H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.856 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.44426	SlogP: 4.5279	Reactive groups: 0

Topological Properties
Globularity: 0.0370047	Sterimol/B1: 3.13027	Sterimol/B2: 3.67974	Sterimol/B3: 5.05833
Sterimol/B4: 6.19324	Sterimol/L: 18.0559

Surface and Volume Properties
Accessible surface: 627.709	Positive charged surface: 432.507	Negative charged surface: 190.546	Volume: 342.625
Hydrophobic surface: 530.611	Hydrophilic surface: 97.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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.