MMsINC Database Search


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MMsINC code: MMs01844368

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(C)c1cc2c(n(c3c2ncnc3N2CC(CCC2)C)C)cc1

InChI:

InChI=1/C18H22N4O/c1-12-5-4-8-22(10-12)18-17-16(19-11-20-18)14-9-13(23-3)6-7-15(14)21(17)2/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8422 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.5321	SlogP: 3.7256	Reactive groups: 0

Topological Properties
Globularity: 0.0756167	Sterimol/B1: 2.36544	Sterimol/B2: 3.16821	Sterimol/B3: 6.06013
Sterimol/B4: 6.71246	Sterimol/L: 16.8145

Surface and Volume Properties
Accessible surface: 548.585	Positive charged surface: 427.996	Negative charged surface: 115.462	Volume: 310
Hydrophobic surface: 448.742	Hydrophilic surface: 99.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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.