MMsINC Database Search


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MMsINC code: MMs03191259

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O2/c1-2-24-17-13-15(6-7-16(17)23)14-20-22-11-9-21(10-12-22)18-5-3-4-8-19-18/h3-8,13-14,23H,2,9-12H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.999 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.19798	SlogP: 2.342	Reactive groups: 0

Topological Properties
Globularity: 0.0399636	Sterimol/B1: 2.48694	Sterimol/B2: 3.52072	Sterimol/B3: 3.87225
Sterimol/B4: 7.81892	Sterimol/L: 18.5443

Surface and Volume Properties
Accessible surface: 620.413	Positive charged surface: 467.031	Negative charged surface: 153.382	Volume: 325.875
Hydrophobic surface: 501.42	Hydrophilic surface: 118.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.