MMsINC Database Search


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MMsINC code: MMs02911817

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

OCCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H20N4O/c26-13-7-12-22-20-19-18(16-8-3-1-4-9-16)14-25(21(19)24-15-23-20)17-10-5-2-6-11-17/h1-6,8-11,14-15,26H,7,12-13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0928 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.0659	SlogP: 3.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0453179	Sterimol/B1: 2.32107	Sterimol/B2: 3.12949	Sterimol/B3: 3.25648
Sterimol/B4: 9.66044	Sterimol/L: 18.2577

Surface and Volume Properties
Accessible surface: 616.1	Positive charged surface: 403.532	Negative charged surface: 207.946	Volume: 342.875
Hydrophobic surface: 493.201	Hydrophilic surface: 122.899

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.