MMsINC Database Search


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MMsINC code: MMs00236876

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O3/c1-24-14-6-7-15(16(11-14)25-2)21-17(23)13-5-3-10-22(12-13)18-19-8-4-9-20-18/h4,6-9,11,13H,3,5,10,12H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.807 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.22294	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.120864	Sterimol/B1: 2.37409	Sterimol/B2: 4.27663	Sterimol/B3: 5.6523
Sterimol/B4: 6.55527	Sterimol/L: 17.7644

Surface and Volume Properties
Accessible surface: 618.881	Positive charged surface: 505.175	Negative charged surface: 113.706	Volume: 327.125
Hydrophobic surface: 542.946	Hydrophilic surface: 75.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.