MMsINC Database Search


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MMsINC code: MMs01058908

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CCCCC1)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C20H22N4O/c1-14-22-18-8-5-13-21-19(18)24(14)17-11-9-15(10-12-17)20(25)23-16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0256 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.11093	SlogP: 3.79142	Reactive groups: 0

Topological Properties
Globularity: 0.0501123	Sterimol/B1: 1.98926	Sterimol/B2: 3.11533	Sterimol/B3: 4.20035
Sterimol/B4: 8.32572	Sterimol/L: 18.7195

Surface and Volume Properties
Accessible surface: 609.735	Positive charged surface: 414.699	Negative charged surface: 195.036	Volume: 334.625
Hydrophobic surface: 539.653	Hydrophilic surface: 70.082

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.