MMsINC Database Search


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MMsINC code: MMs00099497

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

Oc1ccc(Nc2nc(N3CCCC3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C18H18N4O/c23-14-9-7-13(8-10-14)19-18-20-16-6-2-1-5-15(16)17(21-18)22-11-3-4-12-22/h1-2,5-10,23H,3-4,11-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2891 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.78558	SlogP: 3.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0588119	Sterimol/B1: 2.80337	Sterimol/B2: 3.17218	Sterimol/B3: 3.59699
Sterimol/B4: 8.40037	Sterimol/L: 15.6033

Surface and Volume Properties
Accessible surface: 551.865	Positive charged surface: 377.445	Negative charged surface: 170.621	Volume: 298.625
Hydrophobic surface: 442.624	Hydrophilic surface: 109.241

Pharmacophoric Properties
Hydrogen bond donors: 2	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.