MMsINC Database Search


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MMsINC code: MMs02970787

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

OCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H20N4O/c1-15-6-5-9-17(12-15)25-13-18(16-7-3-2-4-8-16)19-20(22-10-11-26)23-14-24-21(19)25/h2-9,12-14,26H,10-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6779 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.33805	SlogP: 3.80012	Reactive groups: 0

Topological Properties
Globularity: 0.0651128	Sterimol/B1: 2.41924	Sterimol/B2: 4.4098	Sterimol/B3: 4.92681
Sterimol/B4: 7.29903	Sterimol/L: 16.0561

Surface and Volume Properties
Accessible surface: 605.352	Positive charged surface: 404.868	Negative charged surface: 195.928	Volume: 341.375
Hydrophobic surface: 498.131	Hydrophilic surface: 107.221

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.