MMsINC Database Search


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MMsINC code: MMs00244916

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)CC)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-2-14-6-3-8-16(12-14)21-17(23)15-7-4-11-22(13-15)18-19-9-5-10-20-18/h3,5-6,8-10,12,15H,2,4,7,11,13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2174 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.11132	SlogP: 2.89407	Reactive groups: 0

Topological Properties
Globularity: 0.0654609	Sterimol/B1: 2.82357	Sterimol/B2: 3.62663	Sterimol/B3: 5.01294
Sterimol/B4: 7.16917	Sterimol/L: 16.603

Surface and Volume Properties
Accessible surface: 587.05	Positive charged surface: 437.534	Negative charged surface: 149.516	Volume: 313.25
Hydrophobic surface: 501.601	Hydrophilic surface: 85.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.