MMsINC Database Search


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MMsINC code: MMs02707315

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O(CC)c1ccc(Nc2nc(N3CCCCC3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H24N4O/c1-2-26-17-12-10-16(11-13-17)22-21-23-19-9-5-4-8-18(19)20(24-21)25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8102 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.72689	SlogP: 4.7624	Reactive groups: 0

Topological Properties
Globularity: 0.042458	Sterimol/B1: 3.58856	Sterimol/B2: 3.86852	Sterimol/B3: 4.96329
Sterimol/B4: 6.32934	Sterimol/L: 18.8275

Surface and Volume Properties
Accessible surface: 640.086	Positive charged surface: 453.597	Negative charged surface: 182.471	Volume: 350.75
Hydrophobic surface: 551.878	Hydrophilic surface: 88.208

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.