MMsINC Database Search


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MMsINC code: MMs02614191

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

OCCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C20H22N4O/c1-14-4-6-16(7-5-14)17-10-18(13-21-12-17)19-11-20(22-8-3-9-25)24-15(2)23-19/h4-7,10-13,25H,3,8-9H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9093 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.42432	SlogP: 3.61674	Reactive groups: 0

Topological Properties
Globularity: 0.00678488	Sterimol/B1: 2.51245	Sterimol/B2: 2.51562	Sterimol/B3: 4.75515
Sterimol/B4: 6.39879	Sterimol/L: 20.3201

Surface and Volume Properties
Accessible surface: 642.03	Positive charged surface: 427.058	Negative charged surface: 199.04	Volume: 342
Hydrophobic surface: 508.432	Hydrophilic surface: 133.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.