MMsINC Database Search


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MMsINC code: MMs01005866

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N1CCc2c(C1)cccc2)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C21H24N4O/c1-2-13-25-19(23-18-8-5-12-22-21(18)25)9-10-20(26)24-14-11-16-6-3-4-7-17(16)15-24/h3-8,12H,2,9-11,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5083 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.97361	SlogP: 3.89154	Reactive groups: 0

Topological Properties
Globularity: 0.152907	Sterimol/B1: 2.38405	Sterimol/B2: 3.86854	Sterimol/B3: 5.49847
Sterimol/B4: 8.6321	Sterimol/L: 16.5002

Surface and Volume Properties
Accessible surface: 636.364	Positive charged surface: 443.431	Negative charged surface: 192.933	Volume: 352.625
Hydrophobic surface: 550.791	Hydrophilic surface: 85.573

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.