MMsINC Database Search


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MMsINC code: MMs02970773

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O(CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3236 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.20931	SlogP: 4.1458	Reactive groups: 0

Topological Properties
Globularity: 0.0533289	Sterimol/B1: 2.53491	Sterimol/B2: 4.22829	Sterimol/B3: 5.4349
Sterimol/B4: 6.1964	Sterimol/L: 17.3784

Surface and Volume Properties
Accessible surface: 601.491	Positive charged surface: 415.617	Negative charged surface: 180.48	Volume: 343.25
Hydrophobic surface: 523.797	Hydrophilic surface: 77.694

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.