MMsINC Database Search


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MMsINC code: MMs01058921

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N1CCCCCC1)c1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C21H24N4O/c1-2-19-23-18-8-7-13-22-20(18)25(19)17-11-9-16(10-12-17)21(26)24-14-5-3-4-6-15-24/h7-13H,2-6,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.932 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.69149	SlogP: 3.99907	Reactive groups: 0

Topological Properties
Globularity: 0.0639409	Sterimol/B1: 2.56901	Sterimol/B2: 2.6036	Sterimol/B3: 4.64961
Sterimol/B4: 8.98669	Sterimol/L: 16.2858

Surface and Volume Properties
Accessible surface: 611.335	Positive charged surface: 438.519	Negative charged surface: 172.816	Volume: 347.875
Hydrophobic surface: 529.78	Hydrophilic surface: 81.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.